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'-(4-methyloxane-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C43H53FN8O3 — CID 146639990

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'-(4-methyloxane-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)C4(C)CCOCC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C43H53FN8O3/c1-27(2)51-26-46-35-23-34(48-38(37(35)51)47-33-8-14-45-24-32(33)44)28-6-7-31-36(20-28)52(30-21-29(22-30)50-15-9-41(3,4)25-50)40(54)43(31)10-16-49(17-11-43)39(53)42(5)12-18-55-19-13-42/h6-8,14,20,23-24,26-27,29-30H,9-13,15-19,21-22,25H2,1-5H3,(H,45,47,48)
InChIKeyOBBHCSGKVJCIRP-UHFFFAOYSA-N
MW748.95 g/mol
LogP7.24
Rot. Bonds7

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'-(4-methyloxane-4-carbonyl)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'-(4-methyloxane-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146639990) has the molecular formula C43H53FN8O3 and a molecular weight of 748.95 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'-(4-methyloxane-4-carbonyl)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'-(4-methyloxane-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146639990
Molecular FormulaC43H53FN8O3
Molecular Weight748.95 g/mol
Exact Mass748.42
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'-(4-methyloxane-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)C4(C)CCOCC4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C43H53FN8O3/c1-27(2)51-26-46-35-23-34(48-38(37(35)51)47-33-8-14-45-24-32(33)44)28-6-7-31-36(20-28)52(30-21-29(22-30)50-15-9-41(3,4)25-50)40(54)43(31)10-16-49(17-11-43)39(53)42(5)12-18-55-19-13-42/h6-8,14,20,23-24,26-27,29-30H,9-13,15-19,21-22,25H2,1-5H3,(H,45,47,48)
InChIKeyOBBHCSGKVJCIRP-UHFFFAOYSA-N
XLogP7.24
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.95
LogP ≤ 57.24
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'-(4-methyloxane-4-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-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-6-[4-[(3-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1'-(4-methyloxane-4-carbonyl)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'-(4-methyloxane-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 146639990) 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'-(4-methyloxane-4-carbonyl)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'-(4-methyloxane-4-carbonyl)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'-(4-methyloxane-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)C4(C)CCOCC4)CC3)nc(Nc3ccncc3F)c21.
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'-(4-methyloxane-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is OBBHCSGKVJCIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53FN8O3/c1-27(2)51-26-46-35-23-34(48-38(37(35)51)47-33-8-14-45-24-32(33)44)28-6-7-31-36(20-28)52(30-21-29(22-30)50-15-9-41(3,4)25-50)40(54)43(31)10-16-49(17-11-43)39(53)42(5)12-18-55-19-13-42/h6-8,14,20,23-24,26-27,29-30H,9-13,15-19,21-22,25H2,1-5H3,(H,45,47,48).
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'-(4-methyloxane-4-carbonyl)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'-(4-methyloxane-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 748.95 g/mol, XLogP of 7.24, 7 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'-(4-methyloxane-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146639990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).