1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C41H47FN8O3 — CID 146640068

IUPAC1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CC6CC(C6)C5)C3)C(=O)C43CCN(C(=O)C4(C)COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C41H47FN8O3/c1-24(2)49-23-44-34-17-33(46-37(36(34)49)45-32-6-9-43-18-31(32)42)27-4-5-30-35(14-27)50(29-15-28(16-29)48-19-25-12-26(13-25)20-48)39(52)41(30)7-10-47(11-8-41)38(51)40(3)21-53-22-40/h4-6,9,14,17-18,23-26,28-29H,7-8,10-13,15-16,19-22H2,1-3H3,(H,43,45,46)
InChIKeyAFVPOPNNEDUISY-UHFFFAOYSA-N
MW718.88 g/mol
LogP6.07
Rot. Bonds7

About 1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one

1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640068) has the molecular formula C41H47FN8O3 and a molecular weight of 718.88 g/mol. Its IUPAC name is 1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640068
Molecular FormulaC41H47FN8O3
Molecular Weight718.88 g/mol
Exact Mass718.38
IUPAC Name1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CC6CC(C6)C5)C3)C(=O)C43CCN(C(=O)C4(C)COC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C41H47FN8O3/c1-24(2)49-23-44-34-17-33(46-37(36(34)49)45-32-6-9-43-18-31(32)42)27-4-5-30-35(14-27)50(29-15-28(16-29)48-19-25-12-26(13-25)20-48)39(52)41(30)7-10-47(11-8-41)38(51)40(3)21-53-22-40/h4-6,9,14,17-18,23-26,28-29H,7-8,10-13,15-16,19-22H2,1-3H3,(H,43,45,46)
InChIKeyAFVPOPNNEDUISY-UHFFFAOYSA-N
XLogP6.07
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 146640068) is 1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CC6CC(C6)C5)C3)C(=O)C43CCN(C(=O)C4(C)COC4)CC3)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is AFVPOPNNEDUISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN8O3/c1-24(2)49-23-44-34-17-33(46-37(36(34)49)45-32-6-9-43-18-31(32)42)27-4-5-30-35(14-27)50(29-15-28(16-29)48-19-25-12-26(13-25)20-48)39(52)41(30)7-10-47(11-8-41)38(51)40(3)21-53-22-40/h4-6,9,14,17-18,23-26,28-29H,7-8,10-13,15-16,19-22H2,1-3H3,(H,43,45,46).
What are the key properties of 1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 718.88 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-azabicyclo[3.1.1]heptan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).