1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

C41H46F2N8O2 — CID 146639961

IUPAC1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C45CC(F)(C4)C5)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C41H46F2N8O2/c1-25(2)50-24-45-33-19-32(47-36(35(33)50)46-31-8-11-44-20-30(31)42)26-6-7-29-34(16-26)51(28-17-27(18-28)48-12-4-3-5-13-48)38(53)41(29)9-14-49(15-10-41)37(52)39-21-40(43,22-39)23-39/h6-8,11,16,19-20,24-25,27-28H,3-5,9-10,12-15,17-18,21-23H2,1-2H3,(H,44,46,47)
InChIKeyKNPBFGBFGXZSCG-UHFFFAOYSA-N
MW720.87 g/mol
LogP7.07
Rot. Bonds7

About 1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one

1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146639961) has the molecular formula C41H46F2N8O2 and a molecular weight of 720.87 g/mol. Its IUPAC name is 1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146639961
Molecular FormulaC41H46F2N8O2
Molecular Weight720.87 g/mol
Exact Mass720.37
IUPAC Name1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C45CC(F)(C4)C5)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C41H46F2N8O2/c1-25(2)50-24-45-33-19-32(47-36(35(33)50)46-31-8-11-44-20-30(31)42)26-6-7-29-34(16-26)51(28-17-27(18-28)48-12-4-3-5-13-48)38(53)41(29)9-14-49(15-10-41)37(52)39-21-40(43,22-39)23-39/h6-8,11,16,19-20,24-25,27-28H,3-5,9-10,12-15,17-18,21-23H2,1-2H3,(H,44,46,47)
InChIKeyKNPBFGBFGXZSCG-UHFFFAOYSA-N
XLogP7.07
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one (CID 146639961) is 1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)C45CC(F)(C4)C5)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is KNPBFGBFGXZSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F2N8O2/c1-25(2)50-24-45-33-19-32(47-36(35(33)50)46-31-8-11-44-20-30(31)42)26-6-7-29-34(16-26)51(28-17-27(18-28)48-12-4-3-5-13-48)38(53)41(29)9-14-49(15-10-41)37(52)39-21-40(43,22-39)23-39/h6-8,11,16,19-20,24-25,27-28H,3-5,9-10,12-15,17-18,21-23H2,1-2H3,(H,44,46,47).
What are the key properties of 1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one?
1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 720.87 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146639961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).