1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one

C34H40FN7O — CID 146640024

IUPAC1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCCC5)C3)C(=O)C4(C)C)nc(Nc3ccncc3F)c21
InChIInChI=1S/C34H40FN7O/c1-21(2)41-20-37-29-18-28(39-32(31(29)41)38-27-11-12-36-19-26(27)35)22-9-10-25-30(15-22)42(33(43)34(25,3)4)24-16-23(17-24)40-13-7-5-6-8-14-40/h9-12,15,18-21,23-24H,5-8,13-14,16-17H2,1-4H3,(H,36,38,39)
InChIKeyBUDXQLSWISLLPK-UHFFFAOYSA-N
MW581.74 g/mol
LogP6.99
Rot. Bonds6

About 1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one

1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one (PubChem CID 146640024) has the molecular formula C34H40FN7O and a molecular weight of 581.74 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one
PubChem CID146640024
Molecular FormulaC34H40FN7O
Molecular Weight581.74 g/mol
Exact Mass581.33
IUPAC Name1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCCC5)C3)C(=O)C4(C)C)nc(Nc3ccncc3F)c21
InChIInChI=1S/C34H40FN7O/c1-21(2)41-20-37-29-18-28(39-32(31(29)41)38-27-11-12-36-19-26(27)35)22-9-10-25-30(15-22)42(33(43)34(25,3)4)24-16-23(17-24)40-13-7-5-6-8-14-40/h9-12,15,18-21,23-24H,5-8,13-14,16-17H2,1-4H3,(H,36,38,39)
InChIKeyBUDXQLSWISLLPK-UHFFFAOYSA-N
XLogP6.99
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one?
The IUPAC name of 1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one (CID 146640024) is 1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one?
The canonical SMILES for 1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCCCCC5)C3)C(=O)C4(C)C)nc(Nc3ccncc3F)c21.
What is the InChIKey of 1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one?
The InChIKey is BUDXQLSWISLLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN7O/c1-21(2)41-20-37-29-18-28(39-32(31(29)41)38-27-11-12-36-19-26(27)35)22-9-10-25-30(15-22)42(33(43)34(25,3)4)24-16-23(17-24)40-13-7-5-6-8-14-40/h9-12,15,18-21,23-24H,5-8,13-14,16-17H2,1-4H3,(H,36,38,39).
What are the key properties of 1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one?
1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one has a molecular weight of 581.74 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 146640024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).