4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide

C25H34ClF5N6O5S — CID 153296695

IUPAC4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(NCS(=O)(=O)NO)CC2)c(Cl)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H34ClF5N6O5S/c1-4-37-21(17-12-32-16(9-18(17)42-23(27)28)10-24(2,3)25(29,30)31)19(26)20(35-37)22(38)33-11-14-5-7-15(8-6-14)34-13-43(40,41)36-39/h9,12,14-15,23,34,36,39H,4-8,10-11,13H2,1-3H3,(H,33,38)
InChIKeyDDPAQFAZDFRKJQ-UHFFFAOYSA-N
MW661.09 g/mol
LogP4.50
Rot. Bonds13

About 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide

4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide (PubChem CID 153296695) has the molecular formula C25H34ClF5N6O5S and a molecular weight of 661.09 g/mol. Its IUPAC name is 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide
PubChem CID153296695
Molecular FormulaC25H34ClF5N6O5S
Molecular Weight661.09 g/mol
Exact Mass660.19
IUPAC Name4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(NCS(=O)(=O)NO)CC2)c(Cl)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1OC(F)F
InChIInChI=1S/C25H34ClF5N6O5S/c1-4-37-21(17-12-32-16(9-18(17)42-23(27)28)10-24(2,3)25(29,30)31)19(26)20(35-37)22(38)33-11-14-5-7-15(8-6-14)34-13-43(40,41)36-39/h9,12,14-15,23,34,36,39H,4-8,10-11,13H2,1-3H3,(H,33,38)
InChIKeyDDPAQFAZDFRKJQ-UHFFFAOYSA-N
XLogP4.50
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.09
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide (CID 153296695) is 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(NCS(=O)(=O)NO)CC2)c(Cl)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1OC(F)F.
What is the InChIKey of 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide?
The InChIKey is DDPAQFAZDFRKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClF5N6O5S/c1-4-37-21(17-12-32-16(9-18(17)42-23(27)28)10-24(2,3)25(29,30)31)19(26)20(35-37)22(38)33-11-14-5-7-15(8-6-14)34-13-43(40,41)36-39/h9,12,14-15,23,34,36,39H,4-8,10-11,13H2,1-3H3,(H,33,38).
What are the key properties of 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide?
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide has a molecular weight of 661.09 g/mol, XLogP of 4.50, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[[4-(hydroxysulfamoylmethylamino)cyclohexyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 153296695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).