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

C56H63F6N11O3 — CID 143680549

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

N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-[[3-[2-[[(3R)-3-amino-4-fluorobutyl]-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]-2-oxoethoxy]phenyl]methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide (PubChem CID 143680549) has the molecular formula C56H63F6N11O3 and a molecular weight of 1052.18 g/mol. Its IUPAC name is N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-[[3-[2-[[(3R)-3-amino-4-fluorobutyl]-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]-2-oxoethoxy]phenyl]methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-[[3-[2-[[(3R)-3-amino-4-fluorobutyl]-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]-2-oxoethoxy]phenyl]methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide
• PubChem CID: 143680549
• Molecular Formula: C56H63F6N11O3
• Molecular Weight: 1052.18 g/mol
• Exact Mass: 1051.50
• IUPAC Name: N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-[[3-[2-[[(3R)-3-amino-4-fluorobutyl]-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]-2-oxoethoxy]phenyl]methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide
• SMILES: CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](N)CF)C(=O)COc1cccc(Cn2nc(-c3cc(F)ccc3F)nc2[C@H](N(CC[C@@H](N)CF)C(=O)c2cccnc2)C(C)(C)C)c1
• InChI: InChI=1S/C56H63F6N11O3/c1-55(2,3)48(52-66-50(43-27-38(59)17-19-45(43)61)68-72(52)32-35-12-8-7-9-13-35)70(24-21-40(63)29-57)47(74)34-76-42-16-10-14-36(26-42)33-73-53(67-51(69-73)44-28-39(60)18-20-46(44)62)49(56(4,5)6)71(25-22-41(64)30-58)54(75)37-15-11-23-65-31-37/h7-20,23,26-28,31,40-41,48-49H,21-22,24-25,29-30,32-34,63-64H2,1-6H3/t40-,41-,48+,49+/m1/s1
• InChIKey: RGRZCFKDEQOXRQ-BXHDUNGRSA-N
• XLogP: 9.85
• TPSA: 176.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.18
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-[[3-[2-[[(3R)-3-amino-4-fluorobutyl]-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]-2-oxoethoxy]phenyl]methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide (CID 143680549) is N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-[[3-[2-[[(3R)-3-amino-4-fluorobutyl]-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]-2-oxoethoxy]phenyl]methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-[[3-[2-[[(3R)-3-amino-4-fluorobutyl]-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]-2-oxoethoxy]phenyl]methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](N)CF)C(=O)COc1cccc(Cn2nc(-c3cc(F)ccc3F)nc2[C@H](N(CC[C@@H](N)CF)C(=O)c2cccnc2)C(C)(C)C)c1.

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

The InChIKey is RGRZCFKDEQOXRQ-BXHDUNGRSA-N. The full InChI is InChI=1S/C56H63F6N11O3/c1-55(2,3)48(52-66-50(43-27-38(59)17-19-45(43)61)68-72(52)32-35-12-8-7-9-13-35)70(24-21-40(63)29-57)47(74)34-76-42-16-10-14-36(26-42)33-73-53(67-51(69-73)44-28-39(60)18-20-46(44)62)49(56(4,5)6)71(25-22-41(64)30-58)54(75)37-15-11-23-65-31-37/h7-20,23,26-28,31,40-41,48-49H,21-22,24-25,29-30,32-34,63-64H2,1-6H3/t40-,41-,48+,49+/m1/s1.

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

N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-[[3-[2-[[(3R)-3-amino-4-fluorobutyl]-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]-2-oxoethoxy]phenyl]methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide has a molecular weight of 1052.18 g/mol, XLogP of 9.85, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-[[3-[2-[[(3R)-3-amino-4-fluorobutyl]-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]amino]-2-oxoethoxy]phenyl]methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide is sourced from PubChem (CID 143680549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).