5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

C26H36F4N4O2 — CID 153296757

IUPAC5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(C)CC2)c(C)c1-c1cnc(CC(C)(C)C(F)F)cc1OC(F)F
InChIInChI=1S/C26H36F4N4O2/c1-6-34-22(16(3)21(33-34)23(35)32-13-17-9-7-15(2)8-10-17)19-14-31-18(11-20(19)36-25(29)30)12-26(4,5)24(27)28/h11,14-15,17,24-25H,6-10,12-13H2,1-5H3,(H,32,35)
InChIKeyHRJIZJGSCWASJO-UHFFFAOYSA-N
MW512.59 g/mol
LogP6.26
Rot. Bonds10

About 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide

5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 153296757) has the molecular formula C26H36F4N4O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID153296757
Molecular FormulaC26H36F4N4O2
Molecular Weight512.59 g/mol
Exact Mass512.28
IUPAC Name5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(C)CC2)c(C)c1-c1cnc(CC(C)(C)C(F)F)cc1OC(F)F
InChIInChI=1S/C26H36F4N4O2/c1-6-34-22(16(3)21(33-34)23(35)32-13-17-9-7-15(2)8-10-17)19-14-31-18(11-20(19)36-25(29)30)12-26(4,5)24(27)28/h11,14-15,17,24-25H,6-10,12-13H2,1-5H3,(H,32,35)
InChIKeyHRJIZJGSCWASJO-UHFFFAOYSA-N
XLogP6.26
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Fluoro-3-(((5-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)amino)-N-(3-(trifluoromethoxy)phenyl)benzamide
CID 145925694
1-methyl-4-(pyridin-4-ylmethylamino)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44439466
N-[1-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyridine-2-carboxamide
CID 50898239
N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]-1H-pyrazole-5-carboxamide
CID 89463230
US11180484, Example 6
CID 139301871
N-(3-methoxyphenyl)-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 146641578
US11034658, Example 46
CID 153296684
US11034658, Example 9
CID 153296722
US11034658, Example 49
CID 153296756
US11034658, Example 45
CID 153296821
2-[2-(4-Methoxyphenyl)-7-methyl-4-oxo-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]-N-[(pyridin-3-YL)methyl]acetamide
CID 20953704
2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL]-N-[(pyridin-3-YL)methyl]acetamide
CID 22513128

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 153296757) is 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(C)CC2)c(C)c1-c1cnc(CC(C)(C)C(F)F)cc1OC(F)F.
What is the InChIKey of 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is HRJIZJGSCWASJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F4N4O2/c1-6-34-22(16(3)21(33-34)23(35)32-13-17-9-7-15(2)8-10-17)19-14-31-18(11-20(19)36-25(29)30)12-26(4,5)24(27)28/h11,14-15,17,24-25H,6-10,12-13H2,1-5H3,(H,32,35).
What are the key properties of 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 153296757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).