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

C38H45FN8O3 — CID 146639945

IUPAC1'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCOc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C(C)C)c23)cn1
InChIInChI=1S/C38H45FN8O3/c1-23(2)46-22-41-31-20-30(42-36(35(31)46)43-32-21-40-34(50-4)19-29(32)39)25-8-9-28-33(16-25)47(27-17-26(18-27)45-12-6-5-7-13-45)37(49)38(28)10-14-44(15-11-38)24(3)48/h8-9,16,19-23,26-27H,5-7,10-15,17-18H2,1-4H3,(H,42,43)
InChIKeyFLKCIJSARRVMEL-UHFFFAOYSA-N
MW680.83 g/mol
LogP6.21
Rot. Bonds7

About 1'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-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'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-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 146639945) has the molecular formula C38H45FN8O3 and a molecular weight of 680.83 g/mol. Its IUPAC name is 1'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-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'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-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 CID146639945
Molecular FormulaC38H45FN8O3
Molecular Weight680.83 g/mol
Exact Mass680.36
IUPAC Name1'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCOc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C(C)C)c23)cn1
InChIInChI=1S/C38H45FN8O3/c1-23(2)46-22-41-31-20-30(42-36(35(31)46)43-32-21-40-34(50-4)19-29(32)39)25-8-9-28-33(16-25)47(27-17-26(18-27)45-12-6-5-7-13-45)37(49)38(28)10-14-44(15-11-38)24(3)48/h8-9,16,19-23,26-27H,5-7,10-15,17-18H2,1-4H3,(H,42,43)
InChIKeyFLKCIJSARRVMEL-UHFFFAOYSA-N
XLogP6.21
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-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'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-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 146639945) is 1'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-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'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-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'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-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 COc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(C)=O)CC3)cc3ncn(C(C)C)c23)cn1.
What is the InChIKey of 1'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-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 FLKCIJSARRVMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN8O3/c1-23(2)46-22-41-31-20-30(42-36(35(31)46)43-32-21-40-34(50-4)19-29(32)39)25-8-9-28-33(16-25)47(27-17-26(18-27)45-12-6-5-7-13-45)37(49)38(28)10-14-44(15-11-38)24(3)48/h8-9,16,19-23,26-27H,5-7,10-15,17-18H2,1-4H3,(H,42,43).
What are the key properties of 1'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-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'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-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 680.83 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-6-[4-[(4-fluoro-6-methoxy-3-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 146639945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).