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

C25H33ClF4N4O2 — CID 153296711

IUPAC4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1cnc(CC(C)(C)C(F)F)cc1OC(F)F
InChIInChI=1S/C25H33ClF4N4O2/c1-5-34-21(19(26)20(33-34)22(35)32-12-15-8-6-14(2)7-9-15)17-13-31-16(10-18(17)36-24(29)30)11-25(3,4)23(27)28/h10,13-15,23-24H,5-9,11-12H2,1-4H3,(H,32,35)
InChIKeyXNQXPZKIRVLEQR-UHFFFAOYSA-N
MW533.01 g/mol
LogP6.61
Rot. Bonds10

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

4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 153296711) has the molecular formula C25H33ClF4N4O2 and a molecular weight of 533.01 g/mol. Its IUPAC name is 4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID153296711
Molecular FormulaC25H33ClF4N4O2
Molecular Weight533.01 g/mol
Exact Mass532.22
IUPAC Name4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1cnc(CC(C)(C)C(F)F)cc1OC(F)F
InChIInChI=1S/C25H33ClF4N4O2/c1-5-34-21(19(26)20(33-34)22(35)32-12-15-8-6-14(2)7-9-15)17-13-31-16(10-18(17)36-24(29)30)11-25(3,4)23(27)28/h10,13-15,23-24H,5-9,11-12H2,1-4H3,(H,32,35)
InChIKeyXNQXPZKIRVLEQR-UHFFFAOYSA-N
XLogP6.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 153296711) is 4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1cnc(CC(C)(C)C(F)F)cc1OC(F)F.
What is the InChIKey of 4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is XNQXPZKIRVLEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF4N4O2/c1-5-34-21(19(26)20(33-34)22(35)32-12-15-8-6-14(2)7-9-15)17-13-31-16(10-18(17)36-24(29)30)11-25(3,4)23(27)28/h10,13-15,23-24H,5-9,11-12H2,1-4H3,(H,32,35).
What are the key properties of 4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide?
4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 533.01 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[6-(3,3-difluoro-2,2-dimethylpropyl)-4-(difluoromethoxy)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 153296711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).