(3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

C28H33F2N3O3 — CID 168947156

IUPAC(3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCCCCC#CC2CC(F)(F)C2)n(C)c2ncc(C#N)cc12
InChIInChI=1S/C28H33F2N3O3/c1-19(13-25(35)36)12-24(34)26-22-14-21(17-31)18-32-27(22)33(2)23(26)11-9-7-5-3-4-6-8-10-20-15-28(29,30)16-20/h14,18-20H,3-7,9,11-13,15-16H2,1-2H3,(H,35,36)/t19-/m0/s1
InChIKeyPKSCVKKZUMTXAW-IBGZPJMESA-N
MW497.59 g/mol
LogP6.06
Rot. Bonds12

About (3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

(3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947156) has the molecular formula C28H33F2N3O3 and a molecular weight of 497.59 g/mol. Its IUPAC name is (3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947156
Molecular FormulaC28H33F2N3O3
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name(3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)c1c(CCCCCCCC#CC2CC(F)(F)C2)n(C)c2ncc(C#N)cc12
InChIInChI=1S/C28H33F2N3O3/c1-19(13-25(35)36)12-24(34)26-22-14-21(17-31)18-32-27(22)33(2)23(26)11-9-7-5-3-4-6-8-10-20-15-28(29,30)16-20/h14,18-20H,3-7,9,11-13,15-16H2,1-2H3,(H,35,36)/t19-/m0/s1
InChIKeyPKSCVKKZUMTXAW-IBGZPJMESA-N
XLogP6.06
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic 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 (3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947156) is (3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)c1c(CCCCCCCC#CC2CC(F)(F)C2)n(C)c2ncc(C#N)cc12.
What is the InChIKey of (3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is PKSCVKKZUMTXAW-IBGZPJMESA-N. The full InChI is InChI=1S/C28H33F2N3O3/c1-19(13-25(35)36)12-24(34)26-22-14-21(17-31)18-32-27(22)33(2)23(26)11-9-7-5-3-4-6-8-10-20-15-28(29,30)16-20/h14,18-20H,3-7,9,11-13,15-16H2,1-2H3,(H,35,36)/t19-/m0/s1.
What are the key properties of (3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
(3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 497.59 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[5-cyano-2-[9-(3,3-difluorocyclobutyl)non-8-ynyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).