5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

C23H21ClF5N5O3 — CID 24961690

About 5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 24961690) has the molecular formula C23H21ClF5N5O3 and a molecular weight of 545.90 g/mol. Its IUPAC name is 5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• PubChem CID: 24961690
• Molecular Formula: C23H21ClF5N5O3
• Molecular Weight: 545.90 g/mol
• Exact Mass: 545.13
• IUPAC Name: 5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• SMILES: CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccc(F)c1Cl
• InChI: InChI=1S/C23H21ClF5N5O3/c1-2-33(21(36)15-4-3-5-17(26)18(15)24)12-22(37,23(27,28)29)11-31-20(35)16-10-32-34(19(16)30)14-8-6-13(25)7-9-14/h3-10,37H,2,11-12,30H2,1H3,(H,31,35)
• InChIKey: NNQFOXGBPPNDPR-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 113.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.90
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 24961690) is 5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1cccc(F)c1Cl.

What is the InChIKey of 5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The InChIKey is NNQFOXGBPPNDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF5N5O3/c1-2-33(21(36)15-4-3-5-17(26)18(15)24)12-22(37,23(27,28)29)11-31-20(35)16-10-32-34(19(16)30)14-8-6-13(25)7-9-14/h3-10,37H,2,11-12,30H2,1H3,(H,31,35).

What are the key properties of 5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 545.90 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24961690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).