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

C23H20ClF5N8O3 — CID 155622450

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

3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide (PubChem CID 155622450) has the molecular formula C23H20ClF5N8O3 and a molecular weight of 586.91 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-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)pyridine-2-carboxamide
• PubChem CID: 155622450
• Molecular Formula: C23H20ClF5N8O3
• Molecular Weight: 586.91 g/mol
• Exact Mass: 586.13
• IUPAC Name: 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide
• SMILES: [H]/N=C(\c1ccc(Cl)cc1)N(C[C@@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2cccnc2C(=O)NC2CC2(F)F)n1
• InChI: InChI=1S/C23H20ClF5N8O3/c24-13-5-3-12(4-6-13)19(30)36(10-16(38)23(27,28)29)21(40)32-9-17-33-11-37(35-17)14-2-1-7-31-18(14)20(39)34-15-8-22(15,25)26/h1-7,11,15-16,30,38H,8-10H2,(H,32,40)(H,34,39)/b30-19+/t15?,16-/m1/s1
• InChIKey: RLQJZSIHBVWSHN-BDHBNOLSSA-N
• XLogP: 2.91
• TPSA: 149.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.91
LogP ≤ 5	2.91
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-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)pyridine-2-carboxamide (CID 155622450) is 3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)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-(2,2-difluorocyclopropyl)pyridine-2-carboxamide is [H]/N=C(\c1ccc(Cl)cc1)N(C[C@@H](O)C(F)(F)F)C(=O)NCc1ncn(-c2cccnc2C(=O)NC2CC2(F)F)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-(2,2-difluorocyclopropyl)pyridine-2-carboxamide?

The InChIKey is RLQJZSIHBVWSHN-BDHBNOLSSA-N. The full InChI is InChI=1S/C23H20ClF5N8O3/c24-13-5-3-12(4-6-13)19(30)36(10-16(38)23(27,28)29)21(40)32-9-17-33-11-37(35-17)14-2-1-7-31-18(14)20(39)34-15-8-22(15,25)26/h1-7,11,15-16,30,38H,8-10H2,(H,32,40)(H,34,39)/b30-19+/t15?,16-/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-(2,2-difluorocyclopropyl)pyridine-2-carboxamide?

3-[3-[[[(4-chlorobenzenecarboximidoyl)-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]carbamoyl]amino]methyl]-1,2,4-triazol-1-yl]-N-(2,2-difluorocyclopropyl)pyridine-2-carboxamide has a molecular weight of 586.91 g/mol, XLogP of 2.91, 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-(2,2-difluorocyclopropyl)pyridine-2-carboxamide is sourced from PubChem (CID 155622450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).