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'-[(2S,3R)-3-methyloxolane-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one

C42H51FN8O3 — CID 146592423

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'-[(2S,3R)-3-methyloxolane-2-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)[C@H]4OCC[C@H]4C)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C42H51FN8O3/c1-25(2)50-24-45-34-21-33(47-38(36(34)50)46-32-8-13-44-22-31(32)43)27-6-7-30-35(18-27)51(29-19-28(20-29)49-14-10-41(4,5)23-49)40(53)42(30)11-15-48(16-12-42)39(52)37-26(3)9-17-54-37/h6-8,13,18,21-22,24-26,28-29,37H,9-12,14-17,19-20,23H2,1-5H3,(H,44,46,47)/t26-,28?,29?,37+/m1/s1
InChIKeyNZKUTKJHWPPNOI-PALIWUEUSA-N
MW734.92 g/mol
LogP6.85
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'-[(2S,3R)-3-methyloxolane-2-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'-[(2S,3R)-3-methyloxolane-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146592423) 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'-[(2S,3R)-3-methyloxolane-2-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'-[(2S,3R)-3-methyloxolane-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID146592423
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'-[(2S,3R)-3-methyloxolane-2-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)[C@H]4OCC[C@H]4C)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C42H51FN8O3/c1-25(2)50-24-45-34-21-33(47-38(36(34)50)46-32-8-13-44-22-31(32)43)27-6-7-30-35(18-27)51(29-19-28(20-29)49-14-10-41(4,5)23-49)40(53)42(30)11-15-48(16-12-42)39(52)37-26(3)9-17-54-37/h6-8,13,18,21-22,24-26,28-29,37H,9-12,14-17,19-20,23H2,1-5H3,(H,44,46,47)/t26-,28?,29?,37+/m1/s1
InChIKeyNZKUTKJHWPPNOI-PALIWUEUSA-N
XLogP6.85
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
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'-[(2S,3R)-3-methyloxolane-2-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'-[(2S,3R)-3-methyloxolane-2-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'-[(2S,3R)-3-methyloxolane-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one (CID 146592423) 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'-[(2S,3R)-3-methyloxolane-2-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'-[(2S,3R)-3-methyloxolane-2-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'-[(2S,3R)-3-methyloxolane-2-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)[C@H]4OCC[C@H]4C)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'-[(2S,3R)-3-methyloxolane-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is NZKUTKJHWPPNOI-PALIWUEUSA-N. The full InChI is InChI=1S/C42H51FN8O3/c1-25(2)50-24-45-34-21-33(47-38(36(34)50)46-32-8-13-44-22-31(32)43)27-6-7-30-35(18-27)51(29-19-28(20-29)49-14-10-41(4,5)23-49)40(53)42(30)11-15-48(16-12-42)39(52)37-26(3)9-17-54-37/h6-8,13,18,21-22,24-26,28-29,37H,9-12,14-17,19-20,23H2,1-5H3,(H,44,46,47)/t26-,28?,29?,37+/m1/s1.
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'-[(2S,3R)-3-methyloxolane-2-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'-[(2S,3R)-3-methyloxolane-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 734.92 g/mol, XLogP of 6.85, 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'-[(2S,3R)-3-methyloxolane-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146592423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).