1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one

C37H41FN8O2 — CID 146640000

IUPAC1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CC4CC4C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C37H41FN8O2/c1-21(2)45-20-40-32-16-31(42-35(34(32)45)41-30-6-9-39-17-29(30)38)23-4-5-28-33(13-23)46(27-14-26(15-27)44-18-24-12-25(24)19-44)36(48)37(28)7-10-43(11-8-37)22(3)47/h4-6,9,13,16-17,20-21,24-27H,7-8,10-12,14-15,18-19H2,1-3H3,(H,39,41,42)
InChIKeyCBXOCDALCLDHDK-UHFFFAOYSA-N
MW648.79 g/mol
LogP5.67
Rot. Bonds6

About 1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one

1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640000) has the molecular formula C37H41FN8O2 and a molecular weight of 648.79 g/mol. Its IUPAC name is 1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640000
Molecular FormulaC37H41FN8O2
Molecular Weight648.79 g/mol
Exact Mass648.33
IUPAC Name1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one
SMILESCC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CC4CC4C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12
InChIInChI=1S/C37H41FN8O2/c1-21(2)45-20-40-32-16-31(42-35(34(32)45)41-30-6-9-39-17-29(30)38)23-4-5-28-33(13-23)46(27-14-26(15-27)44-18-24-12-25(24)19-44)36(48)37(28)7-10-43(11-8-37)22(3)47/h4-6,9,13,16-17,20-21,24-27H,7-8,10-12,14-15,18-19H2,1-3H3,(H,39,41,42)
InChIKeyCBXOCDALCLDHDK-UHFFFAOYSA-N
XLogP5.67
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one (CID 146640000) is 1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one is CC(=O)N1CCC2(CC1)C(=O)N(C1CC(N3CC4CC4C3)C1)c1cc(-c3cc4ncn(C(C)C)c4c(Nc4ccncc4F)n3)ccc12.
What is the InChIKey of 1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is CBXOCDALCLDHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN8O2/c1-21(2)45-20-40-32-16-31(42-35(34(32)45)41-30-6-9-39-17-29(30)38)23-4-5-28-33(13-23)46(27-14-26(15-27)44-18-24-12-25(24)19-44)36(48)37(28)7-10-43(11-8-37)22(3)47/h4-6,9,13,16-17,20-21,24-27H,7-8,10-12,14-15,18-19H2,1-3H3,(H,39,41,42).
What are the key properties of 1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one?
1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 648.79 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-1-[3-(3-azabicyclo[3.1.0]hexan-3-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).