tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

C41H50F2N8O3 — CID 146592387

IUPACtert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccc(F)nc3F)c21
InChIInChI=1S/C41H50F2N8O3/c1-24(2)50-23-44-31-21-30(46-36(34(31)50)45-29-10-11-33(42)47-35(29)43)25-8-9-28-32(18-25)51(27-19-26(20-27)49-15-12-40(6,7)22-49)37(52)41(28)13-16-48(17-14-41)38(53)54-39(3,4)5/h8-11,18,21,23-24,26-27H,12-17,19-20,22H2,1-7H3,(H,45,46)
InChIKeyGJFDVWLXUUEUQG-UHFFFAOYSA-N
MW740.90 g/mol
LogP7.97
Rot. Bonds6

About tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 146592387) has the molecular formula C41H50F2N8O3 and a molecular weight of 740.90 g/mol. Its IUPAC name is tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
PubChem CID146592387
Molecular FormulaC41H50F2N8O3
Molecular Weight740.90 g/mol
Exact Mass740.40
IUPAC Nametert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccc(F)nc3F)c21
InChIInChI=1S/C41H50F2N8O3/c1-24(2)50-23-44-31-21-30(46-36(34(31)50)45-29-10-11-33(42)47-35(29)43)25-8-9-28-32(18-25)51(27-19-26(20-27)49-15-12-40(6,7)22-49)37(52)41(28)13-16-48(17-14-41)38(53)54-39(3,4)5/h8-11,18,21,23-24,26-27H,12-17,19-20,22H2,1-7H3,(H,45,46)
InChIKeyGJFDVWLXUUEUQG-UHFFFAOYSA-N
XLogP7.97
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.90
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate (CID 146592387) is tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is CC(C)n1cnc2cc(-c3ccc4c(c3)N(C3CC(N5CCC(C)(C)C5)C3)C(=O)C43CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccc(F)nc3F)c21.
What is the InChIKey of tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is GJFDVWLXUUEUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50F2N8O3/c1-24(2)50-23-44-31-21-30(46-36(34(31)50)45-29-10-11-33(42)47-35(29)43)25-8-9-28-32(18-25)51(27-19-26(20-27)49-15-12-40(6,7)22-49)37(52)41(28)13-16-48(17-14-41)38(53)54-39(3,4)5/h8-11,18,21,23-24,26-27H,12-17,19-20,22H2,1-7H3,(H,45,46).
What are the key properties of tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate?
tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 740.90 g/mol, XLogP of 7.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[(2,6-difluoro-3-pyridinyl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-1-[3-(3,3-dimethylpyrrolidin-1-yl)cyclobutyl]-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 146592387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).