5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

C23H21F6N5O4 — CID 25028373

About 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 25028373) has the molecular formula C23H21F6N5O4 and a molecular weight of 545.44 g/mol. Its IUPAC name is 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• PubChem CID: 25028373
• Molecular Formula: C23H21F6N5O4
• Molecular Weight: 545.44 g/mol
• Exact Mass: 545.15
• IUPAC Name: 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• SMILES: Nc1c(C(=O)NCC(O)(CN(CCO)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1
• InChI: InChI=1S/C23H21F6N5O4/c24-13-4-6-14(7-5-13)34-19(30)15(10-32-34)20(36)31-11-22(38,23(27,28)29)12-33(8-9-35)21(37)18-16(25)2-1-3-17(18)26/h1-7,10,35,38H,8-9,11-12,30H2,(H,31,36)
• InChIKey: DWMFXLXZBXBWJX-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 133.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 25028373) is 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is Nc1c(C(=O)NCC(O)(CN(CCO)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1.

What is the InChIKey of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The InChIKey is DWMFXLXZBXBWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O4/c24-13-4-6-14(7-5-13)34-19(30)15(10-32-34)20(36)31-11-22(38,23(27,28)29)12-33(8-9-35)21(37)18-16(25)2-1-3-17(18)26/h1-7,10,35,38H,8-9,11-12,30H2,(H,31,36).

What are the key properties of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 545.44 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 25028373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).