N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide

C30H33F3N6O — CID 24955714

About N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide

N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide (PubChem CID 24955714) has the molecular formula C30H33F3N6O and a molecular weight of 550.63 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide
• PubChem CID: 24955714
• Molecular Formula: C30H33F3N6O
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.27
• IUPAC Name: N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide
• SMILES: CC(C)(C)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)c1cccnc1
• InChI: InChI=1S/C30H33F3N6O/c1-30(2,3)26(38(15-13-23(34)17-31)29(40)21-10-7-14-35-18-21)28-36-27(24-16-22(32)11-12-25(24)33)37-39(28)19-20-8-5-4-6-9-20/h4-12,14,16,18,23,26H,13,15,17,19,34H2,1-3H3/t23-,26?/m0/s1
• InChIKey: HUDXGBPXADNHJF-ZZHFZYNASA-N
• XLogP: 5.58
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide?

The IUPAC name of N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide (CID 24955714) is N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide is CC(C)(C)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)c1cccnc1.

What is the InChIKey of N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide?

The InChIKey is HUDXGBPXADNHJF-ZZHFZYNASA-N. The full InChI is InChI=1S/C30H33F3N6O/c1-30(2,3)26(38(15-13-23(34)17-31)29(40)21-10-7-14-35-18-21)28-36-27(24-16-22(32)11-12-25(24)33)37-39(28)19-20-8-5-4-6-9-20/h4-12,14,16,18,23,26H,13,15,17,19,34H2,1-3H3/t23-,26?/m0/s1.

What are the key properties of N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide?

N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide has a molecular weight of 550.63 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide is sourced from PubChem (CID 24955714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).