N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide

C28H27F3N4O2 — CID 155721515

IUPACN-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2cccc(C(C)(F)F)c2)c(C)nn1-c1ccc(OC(C)F)c(-c2cccnc2)c1
InChIInChI=1S/C28H27F3N4O2/c1-5-24-26(27(36)33-21-10-6-9-20(14-21)28(4,30)31)17(2)34-35(24)22-11-12-25(37-18(3)29)23(15-22)19-8-7-13-32-16-19/h6-16,18H,5H2,1-4H3,(H,33,36)
InChIKeyGFRDMKDKAWOZNI-UHFFFAOYSA-N
MW508.54 g/mol
LogP6.86
Rot. Bonds8

About N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide (PubChem CID 155721515) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide
PubChem CID155721515
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2cccc(C(C)(F)F)c2)c(C)nn1-c1ccc(OC(C)F)c(-c2cccnc2)c1
InChIInChI=1S/C28H27F3N4O2/c1-5-24-26(27(36)33-21-10-6-9-20(14-21)28(4,30)31)17(2)34-35(24)22-11-12-25(37-18(3)29)23(15-22)19-8-7-13-32-16-19/h6-16,18H,5H2,1-4H3,(H,33,36)
InChIKeyGFRDMKDKAWOZNI-UHFFFAOYSA-N
XLogP6.86
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(methylamino)pyrazole-4-carboxamide
CID 155311325
5-ethyl-3-methyl-N,1-diphenylpyrazole-4-carboxamide
CID 163806603
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxamide
CID 139443020
N-[3-(1,1-difluoroethyl)phenyl]-2-[4-(difluoromethoxy)-3-phenylphenyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 155287045
5-ethyl-1-(4-fluorophenyl)-3-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 42818350
4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one
CID 152785673
5-ethyl-3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 67119556
3-(1,1-difluoroethyl)-N-(3-pyridin-3-yloxyphenyl)benzamide
CID 58337430
1-[4-(difluoromethoxy)phenyl]-5-ethyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16654274
2-[4-(difluoromethoxy)-3-(2,6-dimethylphenyl)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
CID 167525239
5-[2-(difluoromethoxy)phenyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 175455143
4-methyl-3-(9-methyl-2-pyridin-3-ylpurin-6-yl)oxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146555949

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide (CID 155721515) is N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide is CCc1c(C(=O)Nc2cccc(C(C)(F)F)c2)c(C)nn1-c1ccc(OC(C)F)c(-c2cccnc2)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is GFRDMKDKAWOZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-5-24-26(27(36)33-21-10-6-9-20(14-21)28(4,30)31)17(2)34-35(24)22-11-12-25(37-18(3)29)23(15-22)19-8-7-13-32-16-19/h6-16,18H,5H2,1-4H3,(H,33,36).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155721515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).