(2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid

C19H26FN3O3 — CID 167995276

IUPAC(2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cn(CCCCCF)c2ncccc12)C(=O)O
InChIInChI=1S/C19H26FN3O3/c1-19(2,3)15(18(25)26)22-17(24)14-12-23(11-6-4-5-9-20)16-13(14)8-7-10-21-16/h7-8,10,12,15H,4-6,9,11H2,1-3H3,(H,22,24)(H,25,26)/t15-/m1/s1
InChIKeyIONFTZRRFFXYIH-OAHLLOKOSA-N
MW363.43 g/mol
LogP3.41
Rot. Bonds8

About (2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 167995276) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is (2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID167995276
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Name(2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cn(CCCCCF)c2ncccc12)C(=O)O
InChIInChI=1S/C19H26FN3O3/c1-19(2,3)15(18(25)26)22-17(24)14-12-23(11-6-4-5-9-20)16-13(14)8-7-10-21-16/h7-8,10,12,15H,4-6,9,11H2,1-3H3,(H,22,24)(H,25,26)/t15-/m1/s1
InChIKeyIONFTZRRFFXYIH-OAHLLOKOSA-N
XLogP3.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic 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 (2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 167995276) is (2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1cn(CCCCCF)c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is IONFTZRRFFXYIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26FN3O3/c1-19(2,3)15(18(25)26)22-17(24)14-12-23(11-6-4-5-9-20)16-13(14)8-7-10-21-16/h7-8,10,12,15H,4-6,9,11H2,1-3H3,(H,22,24)(H,25,26)/t15-/m1/s1.
What are the key properties of (2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 363.43 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(5-fluoropentyl)pyrrolo[2,3-b]pyridine-3-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 167995276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).