1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H22F7N5O4S — CID 44578467

About 1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 44578467) has the molecular formula C28H22F7N5O4S and a molecular weight of 657.57 g/mol. Its IUPAC name is 1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 44578467
• Molecular Formula: C28H22F7N5O4S
• Molecular Weight: 657.57 g/mol
• Exact Mass: 657.13
• IUPAC Name: 1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)C(N)C(F)(F)F)c2)c(F)c1
• InChI: InChI=1S/C28H22F7N5O4S/c1-45(43,44)22-8-3-2-7-18(22)16-9-10-20(19(29)12-16)38-25(41)21-13-23(27(30,31)32)39-40(21)17-6-4-5-15(11-17)14-37-26(42)24(36)28(33,34)35/h2-13,24H,14,36H2,1H3,(H,37,42)(H,38,41)
• InChIKey: HNCNOPJSIFXLIE-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 136.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 44578467) is 1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)C(N)C(F)(F)F)c2)c(F)c1.

What is the InChIKey of 1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is HNCNOPJSIFXLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F7N5O4S/c1-45(43,44)22-8-3-2-7-18(22)16-9-10-20(19(29)12-16)38-25(41)21-13-23(27(30,31)32)39-40(21)17-6-4-5-15(11-17)14-37-26(42)24(36)28(33,34)35/h2-13,24H,14,36H2,1H3,(H,37,42)(H,38,41).

What are the key properties of 1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 657.57 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 44578467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).