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

C41H48ClFN8O3 — CID 146639988

IUPAC6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-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)COC4)CC3)nc(Nc3cc(Cl)ncc3F)c21
InChIInChI=1S/C41H48ClFN8O3/c1-24(2)50-23-45-32-17-30(46-36(35(32)50)47-31-18-34(42)44-19-29(31)43)25-6-7-28-33(14-25)51(27-15-26(16-27)49-11-8-39(3,4)20-49)38(53)41(28)9-12-48(13-10-41)37(52)40(5)21-54-22-40/h6-7,14,17-19,23-24,26-27H,8-13,15-16,20-22H2,1-5H3,(H,44,46,47)
InChIKeyMWDXNVBVVMDKJC-UHFFFAOYSA-N
MW755.34 g/mol
LogP7.12
Rot. Bonds7

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

6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 146639988) has the molecular formula C41H48ClFN8O3 and a molecular weight of 755.34 g/mol. Its IUPAC name is 6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID146639988
Molecular FormulaC41H48ClFN8O3
Molecular Weight755.34 g/mol
Exact Mass754.35
IUPAC Name6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-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)COC4)CC3)nc(Nc3cc(Cl)ncc3F)c21
InChIInChI=1S/C41H48ClFN8O3/c1-24(2)50-23-45-32-17-30(46-36(35(32)50)47-31-18-34(42)44-19-29(31)43)25-6-7-28-33(14-25)51(27-15-26(16-27)49-11-8-39(3,4)20-49)38(53)41(28)9-12-48(13-10-41)37(52)40(5)21-54-22-40/h6-7,14,17-19,23-24,26-27H,8-13,15-16,20-22H2,1-5H3,(H,44,46,47)
InChIKeyMWDXNVBVVMDKJC-UHFFFAOYSA-N
XLogP7.12
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.34
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 146639988) is 6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-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)COC4)CC3)nc(Nc3cc(Cl)ncc3F)c21.
What is the InChIKey of 6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is MWDXNVBVVMDKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClFN8O3/c1-24(2)50-23-45-32-17-30(46-36(35(32)50)47-31-18-34(42)44-19-29(31)43)25-6-7-28-33(14-25)51(27-15-26(16-27)49-11-8-39(3,4)20-49)38(53)41(28)9-12-48(13-10-41)37(52)40(5)21-54-22-40/h6-7,14,17-19,23-24,26-27H,8-13,15-16,20-22H2,1-5H3,(H,44,46,47).
What are the key properties of 6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 755.34 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-chloro-5-fluoro-4-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-1'-(3-methyloxetane-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 146639988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).