(3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide

C26H23F2N5O3 — CID 140656226

About (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide

(3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide (PubChem CID 140656226) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide.

Molecular Properties

• Compound Name: (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide
• PubChem CID: 140656226
• Molecular Formula: C26H23F2N5O3
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.18
• IUPAC Name: (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide
• SMILES: CC(C)(O)C#Cc1ccc(-c2ccc3n[nH]c(=O)n3c2)c([C@H](CC(N)=O)Cc2cc(F)cc(F)c2)n1
• InChI: InChI=1S/C26H23F2N5O3/c1-26(2,36)8-7-20-4-5-21(16-3-6-23-31-32-25(35)33(23)14-16)24(30-20)17(12-22(29)34)9-15-10-18(27)13-19(28)11-15/h3-6,10-11,13-14,17,36H,9,12H2,1-2H3,(H2,29,34)(H,32,35)/t17-/m0/s1
• InChIKey: DFQOHMHJGFWDHY-KRWDZBQOSA-N
• XLogP: 2.69
• TPSA: 126.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide?

The IUPAC name of (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide (CID 140656226) is (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide.

What is the SMILES notation for (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide?

The canonical SMILES for (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide is CC(C)(O)C#Cc1ccc(-c2ccc3n[nH]c(=O)n3c2)c([C@H](CC(N)=O)Cc2cc(F)cc(F)c2)n1.

What is the InChIKey of (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide?

The InChIKey is DFQOHMHJGFWDHY-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-26(2,36)8-7-20-4-5-21(16-3-6-23-31-32-25(35)33(23)14-16)24(30-20)17(12-22(29)34)9-15-10-18(27)13-19(28)11-15/h3-6,10-11,13-14,17,36H,9,12H2,1-2H3,(H2,29,34)(H,32,35)/t17-/m0/s1.

What are the key properties of (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide?

(3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide has a molecular weight of 491.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-pyridinyl]butanamide is sourced from PubChem (CID 140656226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).