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

C23H20F7N5O3 — CID 44570275

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

5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-fluoroethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 44570275) has the molecular formula C23H20F7N5O3 and a molecular weight of 547.43 g/mol. Its IUPAC name is 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-fluoroethyl)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-fluoroethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• PubChem CID: 44570275
• Molecular Formula: C23H20F7N5O3
• Molecular Weight: 547.43 g/mol
• Exact Mass: 547.15
• IUPAC Name: 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-fluoroethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• SMILES: Nc1c(C(=O)NCC(O)(CN(CCF)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1
• InChI: InChI=1S/C23H20F7N5O3/c24-8-9-34(21(37)18-16(26)2-1-3-17(18)27)12-22(38,23(28,29)30)11-32-20(36)15-10-33-35(19(15)31)14-6-4-13(25)5-7-14/h1-7,10,38H,8-9,11-12,31H2,(H,32,36)
• InChIKey: LQAJJWMXZBDMAC-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 113.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-fluoroethyl)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-fluoroethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 44570275) is 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-fluoroethyl)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-fluoroethyl)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-fluoroethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is Nc1c(C(=O)NCC(O)(CN(CCF)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-fluoroethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The InChIKey is LQAJJWMXZBDMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F7N5O3/c24-8-9-34(21(37)18-16(26)2-1-3-17(18)27)12-22(38,23(28,29)30)11-32-20(36)15-10-33-35(19(15)31)14-6-4-13(25)5-7-14/h1-7,10,38H,8-9,11-12,31H2,(H,32,36).

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

5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-fluoroethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 547.43 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-[[(2,6-difluorobenzoyl)-(2-fluoroethyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 44570275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).