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6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine

ChemBase ID: 420266
Molecular Formular: C20H19FN4O
Molecular Mass: 350.3894632
Monoisotopic Mass: 350.15428947
SMILES and InChIs

SMILES:
c1(C(=O)N2C[C@@H]3[C@H](C2)CNC3)cn2c(nc(c2)c2ccc(cc2)F)cc1
Canonical SMILES:
Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)N1C[C@@H]2[C@H](C1)CNC2
InChI:
InChI=1S/C20H19FN4O/c21-17-4-1-13(2-5-17)18-12-24-9-14(3-6-19(24)23-18)20(26)25-10-15-7-22-8-16(15)11-25/h1-6,9,12,15-16,22H,7-8,10-11H2/t15-,16+
InChIKey:
JUBJAMHTWRUDHH-IYBDPMFKSA-N

Cite this record

CBID:420266 http://www.chembase.cn/molecule-420266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
IUPAC Traditional name
6-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
Synonyms
2-(4-fluorophenyl)-6-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]imidazo[1,2-a]pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -2.00613  LogD (pH = 7.4) -1.7086494 
Log P 1.4230945  Molar Refractivity 98.1036 cm3
Polarizability 37.833775 Å3 Polar Surface Area 49.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.93  LOG S -2.55 
Polar Surface Area 49.64 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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