4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid

C49H55FN8O5 — CID 175871801

IUPAC4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)c4ccc(C(=O)O)cc4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C49H55FN8O5/c1-28(2)52-45(59)36-25-40(38(50)21-30(36)5)54-44-43-41(51-27-57(43)29(3)4)26-39(53-44)33-13-14-37-42(22-33)58(35-23-34(24-35)55-17-7-6-8-18-55)48(63)49(37)15-19-56(20-16-49)46(60)31-9-11-32(12-10-31)47(61)62/h9-14,21-22,25-29,34-35H,6-8,15-20,23-24H2,1-5H3,(H,52,59)(H,53,54)(H,61,62)
InChIKeyKTKDKJUMDFQYPN-UHFFFAOYSA-N
MW855.03 g/mol
LogP8.24
Rot. Bonds10

About 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid

4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid (PubChem CID 175871801) has the molecular formula C49H55FN8O5 and a molecular weight of 855.03 g/mol. Its IUPAC name is 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid
PubChem CID175871801
Molecular FormulaC49H55FN8O5
Molecular Weight855.03 g/mol
Exact Mass854.43
IUPAC Name4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid
SMILESCc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)c4ccc(C(=O)O)cc4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C
InChIInChI=1S/C49H55FN8O5/c1-28(2)52-45(59)36-25-40(38(50)21-30(36)5)54-44-43-41(51-27-57(43)29(3)4)26-39(53-44)33-13-14-37-42(22-33)58(35-23-34(24-35)55-17-7-6-8-18-55)48(63)49(37)15-19-56(20-16-49)46(60)31-9-11-32(12-10-31)47(61)62/h9-14,21-22,25-29,34-35H,6-8,15-20,23-24H2,1-5H3,(H,52,59)(H,53,54)(H,61,62)
InChIKeyKTKDKJUMDFQYPN-UHFFFAOYSA-N
XLogP8.24
TPSA153.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.03
LogP ≤ 58.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid 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 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid?
The IUPAC name of 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid (CID 175871801) is 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid.
What is the SMILES notation for 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid?
The canonical SMILES for 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid is Cc1cc(F)c(Nc2nc(-c3ccc4c(c3)N(C3CC(N5CCCCC5)C3)C(=O)C43CCN(C(=O)c4ccc(C(=O)O)cc4)CC3)cc3ncn(C(C)C)c23)cc1C(=O)NC(C)C.
What is the InChIKey of 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid?
The InChIKey is KTKDKJUMDFQYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55FN8O5/c1-28(2)52-45(59)36-25-40(38(50)21-30(36)5)54-44-43-41(51-27-57(43)29(3)4)26-39(53-44)33-13-14-37-42(22-33)58(35-23-34(24-35)55-17-7-6-8-18-55)48(63)49(37)15-19-56(20-16-49)46(60)31-9-11-32(12-10-31)47(61)62/h9-14,21-22,25-29,34-35H,6-8,15-20,23-24H2,1-5H3,(H,52,59)(H,53,54)(H,61,62).
What are the key properties of 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid?
4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid has a molecular weight of 855.03 g/mol, XLogP of 8.24, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[2-fluoro-4-methyl-5-(propan-2-ylcarbamoyl)anilino]-3-propan-2-ylimidazo[4,5-c]pyridin-6-yl]-2-oxo-1-(3-piperidin-1-ylcyclobutyl)spiro[indole-3,4'-piperidine]-1'-carbonyl]benzoic acid is sourced from PubChem (CID 175871801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).