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

C68H68F6N12O4 — CID 157419731

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

N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide;N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]pyridine-3-carboxamide (PubChem CID 157419731) has the molecular formula C68H68F6N12O4 and a molecular weight of 1231.36 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide;N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide;N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]pyridine-3-carboxamide
• PubChem CID: 157419731
• Molecular Formula: C68H68F6N12O4
• Molecular Weight: 1231.36 g/mol
• Exact Mass: 1230.54
• IUPAC Name: N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide;N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]pyridine-3-carboxamide
• SMILES: CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](CF)N1C(=O)c2ccccc2C1=O)C(=O)c1cccnc1.CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@H](N)CF)C(=O)c1cccnc1
• InChI: InChI=1S/C38H35F3N6O3.C30H33F3N6O/c1-38(2,3)32(34-43-33(30-20-26(40)15-16-31(30)41)44-46(34)23-24-10-5-4-6-11-24)45(35(48)25-12-9-18-42-22-25)19-17-27(21-39)47-36(49)28-13-7-8-14-29(28)37(47)50;1-30(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/h4-16,18,20,22,27,32H,17,19,21,23H2,1-3H3;4-12,14,16,18,23,26H,13,15,17,19,34H2,1-3H3/t27-,32-;23-,26-/m00/s1
• InChIKey: BPGNDYYTTXNOBE-OBEFTMRVSA-N
• XLogP: 12.50
• TPSA: 191.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.36
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide;N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]pyridine-3-carboxamide (CID 157419731) is N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide;N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide;N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]pyridine-3-carboxamide is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](CF)N1C(=O)c2ccccc2C1=O)C(=O)c1cccnc1.CC(C)(C)[C@H](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-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide;N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]pyridine-3-carboxamide?

The InChIKey is BPGNDYYTTXNOBE-OBEFTMRVSA-N. The full InChI is InChI=1S/C38H35F3N6O3.C30H33F3N6O/c1-38(2,3)32(34-43-33(30-20-26(40)15-16-31(30)41)44-46(34)23-24-10-5-4-6-11-24)45(35(48)25-12-9-18-42-22-25)19-17-27(21-39)47-36(49)28-13-7-8-14-29(28)37(47)50;1-30(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/h4-16,18,20,22,27,32H,17,19,21,23H2,1-3H3;4-12,14,16,18,23,26H,13,15,17,19,34H2,1-3H3/t27-,32-;23-,26-/m00/s1.

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

N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide;N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]pyridine-3-carboxamide has a molecular weight of 1231.36 g/mol, XLogP of 12.50, 21 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide;N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-N-[(3S)-3-(1,3-dioxoisoindol-2-yl)-4-fluorobutyl]pyridine-3-carboxamide is sourced from PubChem (CID 157419731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).