1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide

C34H34Cl2F2N6O3S2 — CID 89474689

IUPAC1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCc1ccc(C#Cc2ccc(-c3c(CNS(=O)(=O)N4CCC(F)(F)CC4)c(C(=O)NN4CCCCC4)nn3-c3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C34H34Cl2F2N6O3S2/c1-23-5-7-24(8-6-23)9-11-26-12-14-30(48-26)32-27(22-39-49(46,47)43-19-15-34(37,38)16-20-43)31(33(45)41-42-17-3-2-4-18-42)40-44(32)29-13-10-25(35)21-28(29)36/h5-8,10,12-14,21,39H,2-4,15-20,22H2,1H3,(H,41,45)
InChIKeyWSZLQCXLJZXUMD-UHFFFAOYSA-N
MW747.72 g/mol
LogP6.81
Rot. Bonds8

About 1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 89474689) has the molecular formula C34H34Cl2F2N6O3S2 and a molecular weight of 747.72 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID89474689
Molecular FormulaC34H34Cl2F2N6O3S2
Molecular Weight747.72 g/mol
Exact Mass746.15
IUPAC Name1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCc1ccc(C#Cc2ccc(-c3c(CNS(=O)(=O)N4CCC(F)(F)CC4)c(C(=O)NN4CCCCC4)nn3-c3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C34H34Cl2F2N6O3S2/c1-23-5-7-24(8-6-23)9-11-26-12-14-30(48-26)32-27(22-39-49(46,47)43-19-15-34(37,38)16-20-43)31(33(45)41-42-17-3-2-4-18-42)40-44(32)29-13-10-25(35)21-28(29)36/h5-8,10,12-14,21,39H,2-4,15-20,22H2,1H3,(H,41,45)
InChIKeyWSZLQCXLJZXUMD-UHFFFAOYSA-N
XLogP6.81
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.72
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide (CID 89474689) is 1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide is Cc1ccc(C#Cc2ccc(-c3c(CNS(=O)(=O)N4CCC(F)(F)CC4)c(C(=O)NN4CCCCC4)nn3-c3ccc(Cl)cc3Cl)s2)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is WSZLQCXLJZXUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2F2N6O3S2/c1-23-5-7-24(8-6-23)9-11-26-12-14-30(48-26)32-27(22-39-49(46,47)43-19-15-34(37,38)16-20-43)31(33(45)41-42-17-3-2-4-18-42)40-44(32)29-13-10-25(35)21-28(29)36/h5-8,10,12-14,21,39H,2-4,15-20,22H2,1H3,(H,41,45).
What are the key properties of 1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 747.72 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-[[(4,4-difluoropiperidin-1-yl)sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 89474689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).