3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C20H22F5N5O3S — CID 167334433

IUPAC3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CCC(F)(F)CC2)ccn1
InChIInChI=1S/C20H22F5N5O3S/c21-19(22)6-3-11(4-7-19)10-30-17(15(20(23,24)25)16(29-30)12-1-2-12)18(31)28-13-5-8-27-14(9-13)34(26,32)33/h5,8-9,11-12H,1-4,6-7,10H2,(H2,26,32,33)(H,27,28,31)
InChIKeyWZMGCWPFHICKMD-UHFFFAOYSA-N
MW507.49 g/mol
LogP3.90
Rot. Bonds6

About 3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide

3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 167334433) has the molecular formula C20H22F5N5O3S and a molecular weight of 507.49 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID167334433
Molecular FormulaC20H22F5N5O3S
Molecular Weight507.49 g/mol
Exact Mass507.14
IUPAC Name3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CCC(F)(F)CC2)ccn1
InChIInChI=1S/C20H22F5N5O3S/c21-19(22)6-3-11(4-7-19)10-30-17(15(20(23,24)25)16(29-30)12-1-2-12)18(31)28-13-5-8-27-14(9-13)34(26,32)33/h5,8-9,11-12H,1-4,6-7,10H2,(H2,26,32,33)(H,27,28,31)
InChIKeyWZMGCWPFHICKMD-UHFFFAOYSA-N
XLogP3.90
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 167334433) is 3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is NS(=O)(=O)c1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2CCC(F)(F)CC2)ccn1.
What is the InChIKey of 3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WZMGCWPFHICKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N5O3S/c21-19(22)6-3-11(4-7-19)10-30-17(15(20(23,24)25)16(29-30)12-1-2-12)18(31)28-13-5-8-27-14(9-13)34(26,32)33/h5,8-9,11-12H,1-4,6-7,10H2,(H2,26,32,33)(H,27,28,31).
What are the key properties of 3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide?
3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 507.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(4,4-difluorocyclohexyl)methyl]-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 167334433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).