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

C23H21ClF4N8O3 — CID 155622455

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

3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(1S,2R)-2-fluorocyclopropyl]pyridine-2-carboxamide (PubChem CID 155622455) has the molecular formula C23H21ClF4N8O3 and a molecular weight of 568.92 g/mol. Its IUPAC name is 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(1S,2R)-2-fluorocyclopropyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(1S,2R)-2-fluorocyclopropyl]pyridine-2-carboxamide
• PubChem CID: 155622455
• Molecular Formula: C23H21ClF4N8O3
• Molecular Weight: 568.92 g/mol
• Exact Mass: 568.14
• IUPAC Name: 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(1S,2R)-2-fluorocyclopropyl]pyridine-2-carboxamide
• SMILES: [H]/N=C(\c1ccc(Cl)cc1)N(C[C@@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2cccnc2C(=O)N[C@H]2C[C@H]2F)n1
• InChI: InChI=1S/C23H21ClF4N8O3/c24-13-5-3-12(4-6-13)20(29)35(10-17(37)23(26,27)28)22(39)31-9-18-32-11-36(34-18)16-2-1-7-30-19(16)21(38)33-15-8-14(15)25/h1-7,11,14-15,17,29,37H,8-10H2,(H,31,39)(H,33,38)/b29-20+/t14-,15+,17-/m1/s1
• InChIKey: ZIVGRAGKHJWBGO-WRGJXAFBSA-N
• XLogP: 2.62
• TPSA: 149.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.92
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(1S,2R)-2-fluorocyclopropyl]pyridine-2-carboxamide (CID 155622455) is 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(1S,2R)-2-fluorocyclopropyl]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(1S,2R)-2-fluorocyclopropyl]pyridine-2-carboxamide is [H]/N=C(\c1ccc(Cl)cc1)N(C[C@@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2cccnc2C(=O)N[C@H]2C[C@H]2F)n1.

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

The InChIKey is ZIVGRAGKHJWBGO-WRGJXAFBSA-N. The full InChI is InChI=1S/C23H21ClF4N8O3/c24-13-5-3-12(4-6-13)20(29)35(10-17(37)23(26,27)28)22(39)31-9-18-32-11-36(34-18)16-2-1-7-30-19(16)21(38)33-15-8-14(15)25/h1-7,11,14-15,17,29,37H,8-10H2,(H,31,39)(H,33,38)/b29-20+/t14-,15+,17-/m1/s1.

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

3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(1S,2R)-2-fluorocyclopropyl]pyridine-2-carboxamide has a molecular weight of 568.92 g/mol, XLogP of 2.62, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-[(1S,2R)-2-fluorocyclopropyl]pyridine-2-carboxamide is sourced from PubChem (CID 155622455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).