N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide

C37H30F5N5O5S — CID 19783169

About N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide

N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide (PubChem CID 19783169) has the molecular formula C37H30F5N5O5S and a molecular weight of 751.73 g/mol. Its IUPAC name is N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
• PubChem CID: 19783169
• Molecular Formula: C37H30F5N5O5S
• Molecular Weight: 751.73 g/mol
• Exact Mass: 751.19
• IUPAC Name: N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
• SMILES: CCCc1nn(-c2cc(NC(=O)COC)ccc2C(F)(F)F)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
• InChI: InChI=1S/C37H30F5N5O5S/c1-3-8-31-27(33(20-43)47(45-31)32-19-24(44-35(48)21-52-2)15-16-28(32)37(40,41)42)17-23-14-13-22(18-30(23)39)25-9-5-7-12-34(25)53(50,51)46-36(49)26-10-4-6-11-29(26)38/h4-7,9-16,18-19H,3,8,17,21H2,1-2H3,(H,44,48)(H,46,49)
• InChIKey: FQMYSADSJTTXQY-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 143.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.73
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?

The IUPAC name of N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide (CID 19783169) is N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide.

What is the SMILES notation for N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?

The canonical SMILES for N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide is CCCc1nn(-c2cc(NC(=O)COC)ccc2C(F)(F)F)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F.

What is the InChIKey of N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?

The InChIKey is FQMYSADSJTTXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F5N5O5S/c1-3-8-31-27(33(20-43)47(45-31)32-19-24(44-35(48)21-52-2)15-16-28(32)37(40,41)42)17-23-14-13-22(18-30(23)39)25-9-5-7-12-34(25)53(50,51)46-36(49)26-10-4-6-11-29(26)38/h4-7,9-16,18-19H,3,8,17,21H2,1-2H3,(H,44,48)(H,46,49).

What are the key properties of N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?

N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide has a molecular weight of 751.73 g/mol, XLogP of 6.95, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]-3-propylpyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 19783169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).