3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide

C28H29ClF4N10O4 — CID 155186573

About 3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide

3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide (PubChem CID 155186573) has the molecular formula C28H29ClF4N10O4 and a molecular weight of 681.05 g/mol. Its IUPAC name is 3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide
• PubChem CID: 155186573
• Molecular Formula: C28H29ClF4N10O4
• Molecular Weight: 681.05 g/mol
• Exact Mass: 680.20
• IUPAC Name: 3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide
• SMILES: CC(C)(N)CNC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cnccc1C(=O)N[C@@H]1C[C@@H]1F
• InChI: InChI=1S/C28H29ClF4N10O4/c1-27(2,34)13-36-25(46)23-38-21(39-43(23)19-10-35-8-7-16(19)24(45)37-18-9-17(18)30)12-42-26(47)41(11-20(44)28(31,32)33)22(40-42)14-3-5-15(29)6-4-14/h3-8,10,17-18,20,44H,9,11-13,34H2,1-2H3,(H,36,46)(H,37,45)/t17-,18+,20-/m0/s1
• InChIKey: YPTCLDXZLLSVEG-NSHGMRRFSA-N
• XLogP: 1.62
• TPSA: 187.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.05
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide?

The IUPAC name of 3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide (CID 155186573) is 3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide.

What is the SMILES notation for 3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide?

The canonical SMILES for 3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide is CC(C)(N)CNC(=O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cnccc1C(=O)N[C@@H]1C[C@@H]1F.

What is the InChIKey of 3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide?

The InChIKey is YPTCLDXZLLSVEG-NSHGMRRFSA-N. The full InChI is InChI=1S/C28H29ClF4N10O4/c1-27(2,34)13-36-25(46)23-38-21(39-43(23)19-10-35-8-7-16(19)24(45)37-18-9-17(18)30)12-42-26(47)41(11-20(44)28(31,32)33)22(40-42)14-3-5-15(29)6-4-14/h3-8,10,17-18,20,44H,9,11-13,34H2,1-2H3,(H,36,46)(H,37,45)/t17-,18+,20-/m0/s1.

What are the key properties of 3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide?

3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide has a molecular weight of 681.05 g/mol, XLogP of 1.62, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2-amino-2-methylpropyl)carbamoyl]-3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]pyridine-4-carboxamide is sourced from PubChem (CID 155186573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).