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

C42H51FN8O3 — CID 146640406

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'-[(2R)-2-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@@]4(C)CCCO4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C42H51FN8O3/c1-26(2)50-25-45-34-22-33(47-37(36(34)50)46-32-9-14-44-23-31(32)43)27-7-8-30-35(19-27)51(29-20-28(21-29)49-15-11-40(3,4)24-49)39(53)42(30)12-16-48(17-13-42)38(52)41(5)10-6-18-54-41/h7-9,14,19,22-23,25-26,28-29H,6,10-13,15-18,20-21,24H2,1-5H3,(H,44,46,47)/t28?,29?,41-/m1/s1
InChIKeyMDUWEUCROOYTGJ-CVJODSICSA-N
MW734.92 g/mol
LogP7.00
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'-[(2R)-2-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'-[(2R)-2-methyloxolane-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146640406) 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'-[(2R)-2-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'-[(2R)-2-methyloxolane-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID146640406
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'-[(2R)-2-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@@]4(C)CCCO4)CC3)nc(Nc3ccncc3F)c21
InChIInChI=1S/C42H51FN8O3/c1-26(2)50-25-45-34-22-33(47-37(36(34)50)46-32-9-14-44-23-31(32)43)27-7-8-30-35(19-27)51(29-20-28(21-29)49-15-11-40(3,4)24-49)39(53)42(30)12-16-48(17-13-42)38(52)41(5)10-6-18-54-41/h7-9,14,19,22-23,25-26,28-29H,6,10-13,15-18,20-21,24H2,1-5H3,(H,44,46,47)/t28?,29?,41-/m1/s1
InChIKeyMDUWEUCROOYTGJ-CVJODSICSA-N
XLogP7.00
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 ≤ 57.00
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'-[(2R)-2-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'-[(2R)-2-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'-[(2R)-2-methyloxolane-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one (CID 146640406) 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'-[(2R)-2-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'-[(2R)-2-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'-[(2R)-2-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@@]4(C)CCCO4)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'-[(2R)-2-methyloxolane-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is MDUWEUCROOYTGJ-CVJODSICSA-N. The full InChI is InChI=1S/C42H51FN8O3/c1-26(2)50-25-45-34-22-33(47-37(36(34)50)46-32-9-14-44-23-31(32)43)27-7-8-30-35(19-27)51(29-20-28(21-29)49-15-11-40(3,4)24-49)39(53)42(30)12-16-48(17-13-42)38(52)41(5)10-6-18-54-41/h7-9,14,19,22-23,25-26,28-29H,6,10-13,15-18,20-21,24H2,1-5H3,(H,44,46,47)/t28?,29?,41-/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'-[(2R)-2-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'-[(2R)-2-methyloxolane-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 734.92 g/mol, XLogP of 7.00, 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'-[(2R)-2-methyloxolane-2-carbonyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146640406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).