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

C37H34F5N5O4S — CID 19783182

IUPACN-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
SMILESCCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
InChIInChI=1S/C37H34F5N5O4S/c1-3-5-13-31-27(35(43)47(45-31)32-21-24(44-34(48)4-2)17-18-28(32)37(40,41)42)19-23-16-15-22(20-30(23)39)25-10-7-9-14-33(25)52(50,51)46-36(49)26-11-6-8-12-29(26)38/h6-12,14-18,20-21H,3-5,13,19,43H2,1-2H3,(H,44,48)(H,46,49)
InChIKeyTXIUVQJMTNVAJN-UHFFFAOYSA-N
MW739.77 g/mol
LogP7.82
Rot. Bonds12

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

N-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide (PubChem CID 19783182) has the molecular formula C37H34F5N5O4S and a molecular weight of 739.77 g/mol. Its IUPAC name is N-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
PubChem CID19783182
Molecular FormulaC37H34F5N5O4S
Molecular Weight739.77 g/mol
Exact Mass739.23
IUPAC NameN-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
SMILESCCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
InChIInChI=1S/C37H34F5N5O4S/c1-3-5-13-31-27(35(43)47(45-31)32-21-24(44-34(48)4-2)17-18-28(32)37(40,41)42)19-23-16-15-22(20-30(23)39)25-10-7-9-14-33(25)52(50,51)46-36(49)26-11-6-8-12-29(26)38/h6-12,14-18,20-21H,3-5,13,19,43H2,1-2H3,(H,44,48)(H,46,49)
InChIKeyTXIUVQJMTNVAJN-UHFFFAOYSA-N
XLogP7.82
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.77
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?
The IUPAC name of N-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide (CID 19783182) is N-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide.
What is the SMILES notation for N-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?
The canonical SMILES for N-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide is CCCCc1nn(-c2cc(NC(=O)CC)ccc2C(F)(F)F)c(N)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F.
What is the InChIKey of N-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?
The InChIKey is TXIUVQJMTNVAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F5N5O4S/c1-3-5-13-31-27(35(43)47(45-31)32-21-24(44-34(48)4-2)17-18-28(32)37(40,41)42)19-23-16-15-22(20-30(23)39)25-10-7-9-14-33(25)52(50,51)46-36(49)26-11-6-8-12-29(26)38/h6-12,14-18,20-21H,3-5,13,19,43H2,1-2H3,(H,44,48)(H,46,49).
What are the key properties of N-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?
N-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide has a molecular weight of 739.77 g/mol, XLogP of 7.82, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[5-amino-3-butyl-1-[5-(propanoylamino)-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 19783182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).