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

C39H34F5N5O5S — CID 19783231

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

N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-ethoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide (PubChem CID 19783231) has the molecular formula C39H34F5N5O5S and a molecular weight of 779.79 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-ethoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-ethoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
• PubChem CID: 19783231
• Molecular Formula: C39H34F5N5O5S
• Molecular Weight: 779.79 g/mol
• Exact Mass: 779.22
• IUPAC Name: N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-ethoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
• SMILES: CCCCc1nn(-c2cc(NC(=O)COCC)ccc2C(F)(F)F)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
• InChI: InChI=1S/C39H34F5N5O5S/c1-3-5-13-33-29(35(22-45)49(47-33)34-21-26(46-37(50)23-54-4-2)17-18-30(34)39(42,43)44)19-25-16-15-24(20-32(25)41)27-10-7-9-14-36(27)55(52,53)48-38(51)28-11-6-8-12-31(28)40/h6-12,14-18,20-21H,3-5,13,19,23H2,1-2H3,(H,46,50)(H,48,51)
• InChIKey: SQTSXVXLVPMOSF-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 143.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.79
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-ethoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide (CID 19783231) is N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-ethoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide.

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

The canonical SMILES for N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-ethoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide is CCCCc1nn(-c2cc(NC(=O)COCC)ccc2C(F)(F)F)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F.

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

The InChIKey is SQTSXVXLVPMOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F5N5O5S/c1-3-5-13-33-29(35(22-45)49(47-33)34-21-26(46-37(50)23-54-4-2)17-18-30(34)39(42,43)44)19-25-16-15-24(20-32(25)41)27-10-7-9-14-36(27)55(52,53)48-38(51)28-11-6-8-12-31(28)40/h6-12,14-18,20-21H,3-5,13,19,23H2,1-2H3,(H,46,50)(H,48,51).

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

N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-ethoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide has a molecular weight of 779.79 g/mol, XLogP of 7.74, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-ethoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 19783231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).