2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one

C34H36F6N6O3 — CID 170956964

About 2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one

2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one (PubChem CID 170956964) has the molecular formula C34H36F6N6O3 and a molecular weight of 690.69 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one
• PubChem CID: 170956964
• Molecular Formula: C34H36F6N6O3
• Molecular Weight: 690.69 g/mol
• Exact Mass: 690.28
• IUPAC Name: 2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one
• SMILES: CN1CCCC2(COc3nc(N4CCCC(C)(O)C4)c4cnc(-c5cn(C(F)F)c(=O)c6ccc(C(F)(F)F)cc56)c(F)c4n3)CCCC12
• InChI: InChI=1S/C34H36F6N6O3/c1-32(48)9-4-13-45(17-32)28-22-15-41-26(23-16-46(30(36)37)29(47)20-8-7-19(14-21(20)23)34(38,39)40)25(35)27(22)42-31(43-28)49-18-33-10-3-6-24(33)44(2)12-5-11-33/h7-8,14-16,24,30,48H,3-6,9-13,17-18H2,1-2H3
• InChIKey: WCVSPAIEGXRJLQ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.69
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one?

The IUPAC name of 2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one (CID 170956964) is 2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one.

What is the SMILES notation for 2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one?

The canonical SMILES for 2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one is CN1CCCC2(COc3nc(N4CCCC(C)(O)C4)c4cnc(-c5cn(C(F)F)c(=O)c6ccc(C(F)(F)F)cc56)c(F)c4n3)CCCC12.

What is the InChIKey of 2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one?

The InChIKey is WCVSPAIEGXRJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6N6O3/c1-32(48)9-4-13-45(17-32)28-22-15-41-26(23-16-46(30(36)37)29(47)20-8-7-19(14-21(20)23)34(38,39)40)25(35)27(22)42-31(43-28)49-18-33-10-3-6-24(33)44(2)12-5-11-33/h7-8,14-16,24,30,48H,3-6,9-13,17-18H2,1-2H3.

What are the key properties of 2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one?

2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one has a molecular weight of 690.69 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one is sourced from PubChem (CID 170956964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).