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

C39H37ClF2N4O3S — CID 67885313

IUPACN-[2-[4-[[3-butyl-1-(2-chloro-5-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
SMILESCCCCCc1ccc(Cl)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c2C#N)c1
InChIInChI=1S/C39H37ClF2N4O3S/c1-3-5-7-12-26-18-21-32(40)36(22-26)46-37(25-43)31(35(44-46)16-6-4-2)23-28-20-19-27(24-34(28)42)29-13-9-11-17-38(29)50(48,49)45-39(47)30-14-8-10-15-33(30)41/h8-11,13-15,17-22,24H,3-7,12,16,23H2,1-2H3,(H,45,47)
InChIKeyXWUAEBOBPMECEH-UHFFFAOYSA-N
MW715.27 g/mol
LogP9.13
Rot. Bonds14

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

N-[2-[4-[[3-butyl-1-(2-chloro-5-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide (PubChem CID 67885313) has the molecular formula C39H37ClF2N4O3S and a molecular weight of 715.27 g/mol. Its IUPAC name is N-[2-[4-[[3-butyl-1-(2-chloro-5-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[[3-butyl-1-(2-chloro-5-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
PubChem CID67885313
Molecular FormulaC39H37ClF2N4O3S
Molecular Weight715.27 g/mol
Exact Mass714.22
IUPAC NameN-[2-[4-[[3-butyl-1-(2-chloro-5-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide
SMILESCCCCCc1ccc(Cl)c(-n2nc(CCCC)c(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c2C#N)c1
InChIInChI=1S/C39H37ClF2N4O3S/c1-3-5-7-12-26-18-21-32(40)36(22-26)46-37(25-43)31(35(44-46)16-6-4-2)23-28-20-19-27(24-34(28)42)29-13-9-11-17-38(29)50(48,49)45-39(47)30-14-8-10-15-33(30)41/h8-11,13-15,17-22,24H,3-7,12,16,23H2,1-2H3,(H,45,47)
InChIKeyXWUAEBOBPMECEH-UHFFFAOYSA-N
XLogP9.13
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.27
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-butyl-1-(2-chloro-5-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?
The IUPAC name of N-[2-[4-[[3-butyl-1-(2-chloro-5-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide (CID 67885313) is N-[2-[4-[[3-butyl-1-(2-chloro-5-pentylphenyl)-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-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?
The canonical SMILES for N-[2-[4-[[3-butyl-1-(2-chloro-5-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide is CCCCCc1ccc(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-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?
The InChIKey is XWUAEBOBPMECEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClF2N4O3S/c1-3-5-7-12-26-18-21-32(40)36(22-26)46-37(25-43)31(35(44-46)16-6-4-2)23-28-20-19-27(24-34(28)42)29-13-9-11-17-38(29)50(48,49)45-39(47)30-14-8-10-15-33(30)41/h8-11,13-15,17-22,24H,3-7,12,16,23H2,1-2H3,(H,45,47).
What are the key properties of N-[2-[4-[[3-butyl-1-(2-chloro-5-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide?
N-[2-[4-[[3-butyl-1-(2-chloro-5-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide has a molecular weight of 715.27 g/mol, XLogP of 9.13, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-butyl-1-(2-chloro-5-pentylphenyl)-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 67885313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).