7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C63H56F6N16O4 — CID 174353279

About 7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 174353279) has the molecular formula C63H56F6N16O4 and a molecular weight of 1215.24 g/mol. Its IUPAC name is 7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 174353279
• Molecular Formula: C63H56F6N16O4
• Molecular Weight: 1215.24 g/mol
• Exact Mass: 1214.46
• IUPAC Name: 7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: CN1Cc2nccc(-c3cn(CCNC[C@](O)(Cn4cnc(C5c6nccc(-c7cn(C8CCN(CC(O)(Cn9cncn9)c9ccc(F)cc9F)CC8)nc7-c7ccc(F)cc7)c6C(=O)N5C)n4)c4ccc(F)cc4F)nc3-c3ccc(F)cc3)c2C1=O
• InChI: InChI=1S/C63H56F6N16O4/c1-79-29-52-53(60(79)86)44(15-19-72-52)46-27-82(76-55(46)37-3-7-39(64)8-4-37)24-21-70-30-62(88,48-13-11-41(66)25-50(48)68)32-84-36-74-59(78-84)58-57-54(61(87)80(58)2)45(16-20-73-57)47-28-85(77-56(47)38-5-9-40(65)10-6-38)43-17-22-81(23-18-43)31-63(89,33-83-35-71-34-75-83)49-14-12-42(67)26-51(49)69/h3-16,19-20,25-28,34-36,43,58,70,88-89H,17-18,21-24,29-33H2,1-2H3/t58?,62-,63?/m0/s1
• InChIKey: ANLZZELUTZFYHN-BAVKRADISA-N
• XLogP: 7.72
• TPSA: 219.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.24
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 174353279) is 7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is CN1Cc2nccc(-c3cn(CCNC[C@](O)(Cn4cnc(C5c6nccc(-c7cn(C8CCN(CC(O)(Cn9cncn9)c9ccc(F)cc9F)CC8)nc7-c7ccc(F)cc7)c6C(=O)N5C)n4)c4ccc(F)cc4F)nc3-c3ccc(F)cc3)c2C1=O.

What is the InChIKey of 7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is ANLZZELUTZFYHN-BAVKRADISA-N. The full InChI is InChI=1S/C63H56F6N16O4/c1-79-29-52-53(60(79)86)44(15-19-72-52)46-27-82(76-55(46)37-3-7-39(64)8-4-37)24-21-70-30-62(88,48-13-11-41(66)25-50(48)68)32-84-36-74-59(78-84)58-57-54(61(87)80(58)2)45(16-20-73-57)47-28-85(77-56(47)38-5-9-40(65)10-6-38)43-17-22-81(23-18-43)31-63(89,33-83-35-71-34-75-83)49-14-12-42(67)26-51(49)69/h3-16,19-20,25-28,34-36,43,58,70,88-89H,17-18,21-24,29-33H2,1-2H3/t58?,62-,63?/m0/s1.

What are the key properties of 7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?

7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 1215.24 g/mol, XLogP of 7.72, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(2S)-2-(2,4-difluorophenyl)-3-[2-[3-(4-fluorophenyl)-4-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)pyrazol-1-yl]ethylamino]-2-hydroxypropyl]-1,2,4-triazol-3-yl]-4-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]-3-(4-fluorophenyl)pyrazol-4-yl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 174353279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).