N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide

C39H36ClF2N5O4S — CID 19783158

IUPACN-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide
SMILESCCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(C#N)c1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
InChIInChI=1S/C39H36ClF2N5O4S/c1-4-6-12-35-31(37(23-43)47(45-35)36-22-28(44-24(3)48)16-17-32(36)40)20-27-15-14-26(21-34(27)42)30-19-25(9-5-2)13-18-38(30)52(50,51)46-39(49)29-10-7-8-11-33(29)41/h7-8,10-11,13-19,21-22H,4-6,9,12,20H2,1-3H3,(H,44,48)(H,46,49)
InChIKeyKAJDKTQLYICHKF-UHFFFAOYSA-N
MW744.26 g/mol
LogP8.31
Rot. Bonds13

About N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide

N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide (PubChem CID 19783158) has the molecular formula C39H36ClF2N5O4S and a molecular weight of 744.26 g/mol. Its IUPAC name is N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide
PubChem CID19783158
Molecular FormulaC39H36ClF2N5O4S
Molecular Weight744.26 g/mol
Exact Mass743.21
IUPAC NameN-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide
SMILESCCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(C#N)c1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
InChIInChI=1S/C39H36ClF2N5O4S/c1-4-6-12-35-31(37(23-43)47(45-35)36-22-28(44-24(3)48)16-17-32(36)40)20-27-15-14-26(21-34(27)42)30-19-25(9-5-2)13-18-38(30)52(50,51)46-39(49)29-10-7-8-11-33(29)41/h7-8,10-11,13-19,21-22H,4-6,9,12,20H2,1-3H3,(H,44,48)(H,46,49)
InChIKeyKAJDKTQLYICHKF-UHFFFAOYSA-N
XLogP8.31
TPSA133.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.26
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide?
The IUPAC name of N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide (CID 19783158) is N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide.
What is the SMILES notation for N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide?
The canonical SMILES for N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide is CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(C#N)c1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F.
What is the InChIKey of N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide?
The InChIKey is KAJDKTQLYICHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClF2N5O4S/c1-4-6-12-35-31(37(23-43)47(45-35)36-22-28(44-24(3)48)16-17-32(36)40)20-27-15-14-26(21-34(27)42)30-19-25(9-5-2)13-18-38(30)52(50,51)46-39(49)29-10-7-8-11-33(29)41/h7-8,10-11,13-19,21-22H,4-6,9,12,20H2,1-3H3,(H,44,48)(H,46,49).
What are the key properties of N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide?
N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide has a molecular weight of 744.26 g/mol, XLogP of 8.31, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 19783158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).