1-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C32H39ClFN7O3 — CID 176663248

About 1-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

1-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 176663248) has the molecular formula C32H39ClFN7O3 and a molecular weight of 624.16 g/mol. Its IUPAC name is 1-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: 1-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 176663248
• Molecular Formula: C32H39ClFN7O3
• Molecular Weight: 624.16 g/mol
• Exact Mass: 623.28
• IUPAC Name: 1-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: COc1nc(-c2c(Cl)c(C)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C)CCC4)nc(N3CCCC(C)(O)C3)c12
• InChI: InChI=1S/C32H39ClFN7O3/c1-18-14-20-19(15-35-39-20)22(24(18)33)26-25(34)27-23(29(36-26)43-4)28(41-13-6-9-31(2,42)16-41)38-30(37-27)44-17-32-10-5-8-21(32)40(3)12-7-11-32/h14-15,21,42H,5-13,16-17H2,1-4H3,(H,35,39)
• InChIKey: CFKSBOLFCJPYAB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 112.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.16
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 176663248) is 1-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

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

The canonical SMILES for 1-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is COc1nc(-c2c(Cl)c(C)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C)CCC4)nc(N3CCCC(C)(O)C3)c12.

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

The InChIKey is CFKSBOLFCJPYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClFN7O3/c1-18-14-20-19(15-35-39-20)22(24(18)33)26-25(34)27-23(29(36-26)43-4)28(41-13-6-9-31(2,42)16-41)38-30(37-27)44-17-32-10-5-8-21(32)40(3)12-7-11-32/h14-15,21,42H,5-13,16-17H2,1-4H3,(H,35,39).

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

1-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 624.16 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 176663248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).