6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

C40H47FN8O3 — CID 146640057

About 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640057) has the molecular formula C40H47FN8O3 and a molecular weight of 706.87 g/mol. Its IUPAC name is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
• PubChem CID: 146640057
• Molecular Formula: C40H47FN8O3
• Molecular Weight: 706.87 g/mol
• Exact Mass: 706.38
• IUPAC Name: 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
• SMILES: COC1(C(=O)N2CCC3(CC2)C(=O)N(C2CC(N4CCCCC4)C2)c2cc(-c4cc5ncn(C(C)C)c5c(Nc5ccncc5F)n4)ccc23)CC1
• InChI: InChI=1S/C40H47FN8O3/c1-25(2)48-24-43-33-22-32(45-36(35(33)48)44-31-9-14-42-23-30(31)41)26-7-8-29-34(19-26)49(28-20-27(21-28)46-15-5-4-6-16-46)37(50)39(29)12-17-47(18-13-39)38(51)40(52-3)10-11-40/h7-9,14,19,22-25,27-28H,4-6,10-13,15-18,20-21H2,1-3H3,(H,42,44,45)
• InChIKey: LBTNDZDIRRJURG-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 108.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.87
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?

The IUPAC name of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146640057) is 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.

What is the SMILES notation for 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?

The canonical SMILES for 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is COC1(C(=O)N2CCC3(CC2)C(=O)N(C2CC(N4CCCCC4)C2)c2cc(-c4cc5ncn(C(C)C)c5c(Nc5ccncc5F)n4)ccc23)CC1.

What is the InChIKey of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?

The InChIKey is LBTNDZDIRRJURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FN8O3/c1-25(2)48-24-43-33-22-32(45-36(35(33)48)44-31-9-14-42-23-30(31)41)26-7-8-29-34(19-26)49(28-20-27(21-28)46-15-5-4-6-16-46)37(50)39(29)12-17-47(18-13-39)38(51)40(52-3)10-11-40/h7-9,14,19,22-25,27-28H,4-6,10-13,15-18,20-21H2,1-3H3,(H,42,44,45).

What are the key properties of 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?

6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 706.87 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(1-methoxycyclopropanecarbonyl)-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).