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

C37H34ClF2N5O3S — CID 19783152

IUPACN-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide
SMILESCCCCc1nn(-c2cc(N)ccc2Cl)c(C#N)c1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
InChIInChI=1S/C37H34ClF2N5O3S/c1-3-5-11-33-29(35(22-41)45(43-33)34-21-26(42)15-16-30(34)38)19-25-14-13-24(20-32(25)40)28-18-23(8-4-2)12-17-36(28)49(47,48)44-37(46)27-9-6-7-10-31(27)39/h6-7,9-10,12-18,20-21H,3-5,8,11,19,42H2,1-2H3,(H,44,46)
InChIKeyFCKGZJXEFFYKCO-UHFFFAOYSA-N
MW702.23 g/mol
LogP7.93
Rot. Bonds12

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

N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide (PubChem CID 19783152) has the molecular formula C37H34ClF2N5O3S and a molecular weight of 702.23 g/mol. Its IUPAC name is N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide
PubChem CID19783152
Molecular FormulaC37H34ClF2N5O3S
Molecular Weight702.23 g/mol
Exact Mass701.20
IUPAC NameN-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide
SMILESCCCCc1nn(-c2cc(N)ccc2Cl)c(C#N)c1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
InChIInChI=1S/C37H34ClF2N5O3S/c1-3-5-11-33-29(35(22-41)45(43-33)34-21-26(42)15-16-30(34)38)19-25-14-13-24(20-32(25)40)28-18-23(8-4-2)12-17-36(28)49(47,48)44-37(46)27-9-6-7-10-31(27)39/h6-7,9-10,12-18,20-21H,3-5,8,11,19,42H2,1-2H3,(H,44,46)
InChIKeyFCKGZJXEFFYKCO-UHFFFAOYSA-N
XLogP7.93
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.23
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[1-(5-amino-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-amino-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide (CID 19783152) is N-[2-[4-[[1-(5-amino-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-amino-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-amino-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide is CCCCc1nn(-c2cc(N)ccc2Cl)c(C#N)c1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F.
What is the InChIKey of N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide?
The InChIKey is FCKGZJXEFFYKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClF2N5O3S/c1-3-5-11-33-29(35(22-41)45(43-33)34-21-26(42)15-16-30(34)38)19-25-14-13-24(20-32(25)40)28-18-23(8-4-2)12-17-36(28)49(47,48)44-37(46)27-9-6-7-10-31(27)39/h6-7,9-10,12-18,20-21H,3-5,8,11,19,42H2,1-2H3,(H,44,46).
What are the key properties of N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide?
N-[2-[4-[[1-(5-amino-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide has a molecular weight of 702.23 g/mol, XLogP of 7.93, 12 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-amino-2-chlorophenyl)-3-butyl-5-cyanopyrazol-4-yl]methyl]-3-fluorophenyl]-4-propylphenyl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 19783152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).