(3S)-morpholin-3-ylmethyl N-[4-({3-[(4-fluorophenyl)methyl]-1H-indazol-6-yl}amino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

• ChemBase ID: 63951
• Molecular Formular: C26H25FN8O3
• Molecular Mass: 516.5269032
• Monoisotopic Mass: 516.20336492
• SMILES: c1cc2c(cc1Nc1c3n(ncn1)cc(c3)NC(=O)OC[C@H]1NCCOC1)[nH]nc2Cc1ccc(cc1)F
• Canonical SMILES: O=C(Nc1cn2c(c1)c(ncn2)Nc1ccc2c(c1)[nH]nc2Cc1ccc(cc1)F)OC[C@@H]1COCCN1
• InChI: InChI=1S/C26H25FN8O3/c27-17-3-1-16(2-4-17)9-22-21-6-5-18(10-23(21)34-33-22)31-25-24-11-19(12-35(24)30-15-29-25)32-26(36)38-14-20-13-37-8-7-28-20/h1-6,10-12,15,20,28H,7-9,13-14H2,(H,32,36)(H,33,34)(H,29,30,31)/t20-/m0/s1
• InChIKey: VNNGPHISTFZVGO-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-morpholin-3-ylmethyl N-[4-({3-[(4-fluorophenyl)methyl]-1H-indazol-6-yl}amino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
• IUPAC Traditional name: (3S)-morpholin-3-ylmethyl N-[4-({3-[(4-fluorophenyl)methyl]-1H-indazol-6-yl}amino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
• Synonyms: [(3S)-Morpholin-3-yl]methyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

Database IDs

• CAS Number: 714971-09-2
• MDL Number: MFCD10565678
• PubChem SID: 162029690
• PubChem CID: 66521718

CALCULATED PROPERTIES

• Acid pKa: 12.305849
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.614337
• LogD (pH = 7.4): 3.250928
• Log P: 3.5970669
• Molar Refractivity: 151.0994 cm^3
• Polarizability: 53.555676 Å^3
• Polar Surface Area: 130.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%