N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide

C39H35ClF2N4O4S — CID 19783196

IUPACN-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
SMILESCCCCC(=O)c1ccc(Cl)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c2C#N)c1
InChIInChI=1S/C39H35ClF2N4O4S/c1-3-5-14-34-30(36(24-43)46(44-34)35-23-27(19-20-31(35)40)37(47)15-6-4-2)21-26-18-17-25(22-33(26)42)28-11-8-10-16-38(28)51(49,50)45-39(48)29-12-7-9-13-32(29)41/h7-13,16-20,22-23H,3-6,14-15,21H2,1-2H3,(H,45,48)
InChIKeyYROKZAIVPVIJSB-UHFFFAOYSA-N
MW729.25 g/mol
LogP8.77
Rot. Bonds14

About N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide

N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide (PubChem CID 19783196) has the molecular formula C39H35ClF2N4O4S and a molecular weight of 729.25 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
PubChem CID19783196
Molecular FormulaC39H35ClF2N4O4S
Molecular Weight729.25 g/mol
Exact Mass728.20
IUPAC NameN-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
SMILESCCCCC(=O)c1ccc(Cl)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c2C#N)c1
InChIInChI=1S/C39H35ClF2N4O4S/c1-3-5-14-34-30(36(24-43)46(44-34)35-23-27(19-20-31(35)40)37(47)15-6-4-2)21-26-18-17-25(22-33(26)42)28-11-8-10-16-38(28)51(49,50)45-39(48)29-12-7-9-13-32(29)41/h7-13,16-20,22-23H,3-6,14-15,21H2,1-2H3,(H,45,48)
InChIKeyYROKZAIVPVIJSB-UHFFFAOYSA-N
XLogP8.77
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.25
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?
The IUPAC name of N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide (CID 19783196) is N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide.
What is the SMILES notation for N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?
The canonical SMILES for N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide is CCCCC(=O)c1ccc(Cl)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c2C#N)c1.
What is the InChIKey of N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?
The InChIKey is YROKZAIVPVIJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35ClF2N4O4S/c1-3-5-14-34-30(36(24-43)46(44-34)35-23-27(19-20-31(35)40)37(47)15-6-4-2)21-26-18-17-25(22-33(26)42)28-11-8-10-16-38(28)51(49,50)45-39(48)29-12-7-9-13-32(29)41/h7-13,16-20,22-23H,3-6,14-15,21H2,1-2H3,(H,45,48).
What are the key properties of N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?
N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide has a molecular weight of 729.25 g/mol, XLogP of 8.77, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-butyl-1-(2-chloro-5-pentanoylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 19783196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).