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

C38H32ClF4N5O5S — CID 19783162

IUPACN-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCc1nn(-c2cc(NC(=O)COC)ccc2C(F)(F)F)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIInChI=1S/C38H32ClF4N5O5S/c1-3-4-12-32-28(34(21-44)48(46-32)33-20-25(45-36(49)22-53-2)16-17-29(33)38(41,42)43)18-24-15-14-23(19-31(24)40)26-9-6-8-13-35(26)54(51,52)47-37(50)27-10-5-7-11-30(27)39/h5-11,13-17,19-20H,3-4,12,18,22H2,1-2H3,(H,45,49)(H,47,50)
InChIKeyOUKQSYJNDRDENK-UHFFFAOYSA-N
MW782.22 g/mol
LogP7.86
Rot. Bonds13

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

N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide (PubChem CID 19783162) has the molecular formula C38H32ClF4N5O5S and a molecular weight of 782.22 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
PubChem CID19783162
Molecular FormulaC38H32ClF4N5O5S
Molecular Weight782.22 g/mol
Exact Mass781.17
IUPAC NameN-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCc1nn(-c2cc(NC(=O)COC)ccc2C(F)(F)F)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIInChI=1S/C38H32ClF4N5O5S/c1-3-4-12-32-28(34(21-44)48(46-32)33-20-25(45-36(49)22-53-2)16-17-29(33)38(41,42)43)18-24-15-14-23(19-31(24)40)26-9-6-8-13-35(26)54(51,52)47-37(50)27-10-5-7-11-30(27)39/h5-11,13-17,19-20H,3-4,12,18,22H2,1-2H3,(H,45,49)(H,47,50)
InChIKeyOUKQSYJNDRDENK-UHFFFAOYSA-N
XLogP7.86
TPSA143.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.22
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
The IUPAC name of N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide (CID 19783162) is N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide.
What is the SMILES notation for N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
The canonical SMILES for N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide is CCCCc1nn(-c2cc(NC(=O)COC)ccc2C(F)(F)F)c(C#N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F.
What is the InChIKey of N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
The InChIKey is OUKQSYJNDRDENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32ClF4N5O5S/c1-3-4-12-32-28(34(21-44)48(46-32)33-20-25(45-36(49)22-53-2)16-17-29(33)38(41,42)43)18-24-15-14-23(19-31(24)40)26-9-6-8-13-35(26)54(51,52)47-37(50)27-10-5-7-11-30(27)39/h5-11,13-17,19-20H,3-4,12,18,22H2,1-2H3,(H,45,49)(H,47,50).
What are the key properties of N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide?
N-[2-[4-[[3-butyl-5-cyano-1-[5-[(2-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide has a molecular weight of 782.22 g/mol, XLogP of 7.86, 13 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-methoxyacetyl)amino]-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-chlorobenzamide is sourced from PubChem (CID 19783162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).