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

C23H22F5N5O3 — CID 177377190

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

5-amino-N-[(2S)-2-[[ethyl-(2-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 177377190) has the molecular formula C23H22F5N5O3 and a molecular weight of 511.45 g/mol. Its IUPAC name is 5-amino-N-[(2S)-2-[[ethyl-(2-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[(2S)-2-[[ethyl-(2-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• PubChem CID: 177377190
• Molecular Formula: C23H22F5N5O3
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.16
• IUPAC Name: 5-amino-N-[(2S)-2-[[ethyl-(2-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• SMILES: CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1F
• InChI: InChI=1S/C23H22F5N5O3/c1-2-32(21(35)16-5-3-4-6-18(16)25)13-22(36,23(26,27)28)12-30-20(34)17-11-31-33(19(17)29)15-9-7-14(24)8-10-15/h3-11,36H,2,12-13,29H2,1H3,(H,30,34)/t22-/m0/s1
• InChIKey: YRQHAHHQNLWCGW-QFIPXVFZSA-N
• XLogP: 2.92
• TPSA: 113.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-amino-N-[(2S)-2-[[ethyl-(2-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 177377190) is 5-amino-N-[(2S)-2-[[ethyl-(2-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

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

The canonical SMILES for 5-amino-N-[(2S)-2-[[ethyl-(2-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is CCN(C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1F.

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

The InChIKey is YRQHAHHQNLWCGW-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22F5N5O3/c1-2-32(21(35)16-5-3-4-6-18(16)25)13-22(36,23(26,27)28)12-30-20(34)17-11-31-33(19(17)29)15-9-7-14(24)8-10-15/h3-11,36H,2,12-13,29H2,1H3,(H,30,34)/t22-/m0/s1.

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

5-amino-N-[(2S)-2-[[ethyl-(2-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 511.45 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[(2S)-2-[[ethyl-(2-fluorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 177377190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).