ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate

C20H18F2N4O3 — CID 1491289

IUPACethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3c(F)cccc3F)cn2)c1C
InChIInChI=1S/C20H18F2N4O3/c1-4-29-20(28)17-11(2)25-26(12(17)3)16-9-8-13(10-23-16)24-19(27)18-14(21)6-5-7-15(18)22/h5-10H,4H2,1-3H3,(H,24,27)
InChIKeyAQTMKFNVSBXZSY-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.59
Rot. Bonds5

About ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 1491289) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID1491289
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Nameethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3c(F)cccc3F)cn2)c1C
InChIInChI=1S/C20H18F2N4O3/c1-4-29-20(28)17-11(2)25-26(12(17)3)16-9-8-13(10-23-16)24-19(27)18-14(21)6-5-7-15(18)22/h5-10H,4H2,1-3H3,(H,24,27)
InChIKeyAQTMKFNVSBXZSY-UHFFFAOYSA-N
XLogP3.59
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 67774601
methyl 2-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 118180165
Methyl 2-({[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)benzoate
CID 2164709
Pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 24969301
ethyl 1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylate
CID 57377633
Ethyl 7-methyl-3-[(4-sulfamoylbenzoyl)amino]pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 164628914
ethyl 1-(5-{[(ethylamino)carbonyl]amino}-2-pyridinyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 1477623
4-({2-[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrazol-1-yl]-3-pyridyl}amino)-4-oxobutanoic acid
CID 2740945
Methyl 7-(3-(3-(trifluoromethyl)benzamido)phenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 45271371
3-[[4-[1-[[6-[4-(Trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]amino]butyl]benzoyl]amino]propanoic acid
CID 60152477
3-[[2-(3,5-Dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid
CID 662434
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(phenethylamino)pyrimidine-5-carboxylate
CID 663159

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate (CID 1491289) is ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(NC(=O)c3c(F)cccc3F)cn2)c1C.
What is the InChIKey of ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is AQTMKFNVSBXZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c1-4-29-20(28)17-11(2)25-26(12(17)3)16-9-8-13(10-23-16)24-19(27)18-14(21)6-5-7-15(18)22/h5-10H,4H2,1-3H3,(H,24,27).
What are the key properties of ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(2,6-difluorobenzoyl)amino]-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 1491289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).