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

C42H51FN8O3 — CID 146640015

IUPAC1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCOC1CC(C(=O)N2CCC3(CC2)C(=O)N(C2CC(N4CCC(C)(C)C4)C2)c2cc(-c4cc5ncn(C(C)C)c5c(Nc5ccncc5F)n4)ccc23)C1
InChIInChI=1S/C42H51FN8O3/c1-25(2)50-24-45-35-21-34(47-38(37(35)50)46-33-8-12-44-22-32(33)43)26-6-7-31-36(18-26)51(29-19-28(20-29)49-13-9-41(3,4)23-49)40(53)42(31)10-14-48(15-11-42)39(52)27-16-30(17-27)54-5/h6-8,12,18,21-22,24-25,27-30H,9-11,13-17,19-20,23H2,1-5H3,(H,44,46,47)
InChIKeyKQFFFQIKJAABRI-UHFFFAOYSA-N
MW734.92 g/mol
LogP6.85
Rot. Bonds8

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

1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640015) has the molecular formula C42H51FN8O3 and a molecular weight of 734.92 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640015
Molecular FormulaC42H51FN8O3
Molecular Weight734.92 g/mol
Exact Mass734.41
IUPAC Name1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCOC1CC(C(=O)N2CCC3(CC2)C(=O)N(C2CC(N4CCC(C)(C)C4)C2)c2cc(-c4cc5ncn(C(C)C)c5c(Nc5ccncc5F)n4)ccc23)C1
InChIInChI=1S/C42H51FN8O3/c1-25(2)50-24-45-35-21-34(47-38(37(35)50)46-33-8-12-44-22-32(33)43)26-6-7-31-36(18-26)51(29-19-28(20-29)49-13-9-41(3,4)23-49)40(53)42(31)10-14-48(15-11-42)39(52)27-16-30(17-27)54-5/h6-8,12,18,21-22,24-25,27-30H,9-11,13-17,19-20,23H2,1-5H3,(H,44,46,47)
InChIKeyKQFFFQIKJAABRI-UHFFFAOYSA-N
XLogP6.85
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.92
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 146640015) is 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one is COC1CC(C(=O)N2CCC3(CC2)C(=O)N(C2CC(N4CCC(C)(C)C4)C2)c2cc(-c4cc5ncn(C(C)C)c5c(Nc5ccncc5F)n4)ccc23)C1.
What is the InChIKey of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is KQFFFQIKJAABRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51FN8O3/c1-25(2)50-24-45-35-21-34(47-38(37(35)50)46-33-8-12-44-22-32(33)43)26-6-7-31-36(18-26)51(29-19-28(20-29)49-13-9-41(3,4)23-49)40(53)42(31)10-14-48(15-11-42)39(52)27-16-30(17-27)54-5/h6-8,12,18,21-22,24-25,27-30H,9-11,13-17,19-20,23H2,1-5H3,(H,44,46,47).
What are the key properties of 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one?
1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 734.92 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(3-methoxycyclobutanecarbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).