methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate

C22H15F3N2O3S — CID 58191103

IUPACmethyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)c2cc3c(F)cccn3n2)csc1-c1ccc(C)c(F)c1F
InChIInChI=1S/C22H15F3N2O3S/c1-11-5-6-13(20(25)19(11)24)21-18(22(29)30-2)12(10-31-21)8-17(28)15-9-16-14(23)4-3-7-27(16)26-15/h3-7,9-10H,8H2,1-2H3
InChIKeyURTSVZOFOKDTMH-UHFFFAOYSA-N
MW444.43 g/mol
LogP5.00
Rot. Bonds5

About methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate

methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate (PubChem CID 58191103) has the molecular formula C22H15F3N2O3S and a molecular weight of 444.43 g/mol. Its IUPAC name is methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate
PubChem CID58191103
Molecular FormulaC22H15F3N2O3S
Molecular Weight444.43 g/mol
Exact Mass444.08
IUPAC Namemethyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)c2cc3c(F)cccn3n2)csc1-c1ccc(C)c(F)c1F
InChIInChI=1S/C22H15F3N2O3S/c1-11-5-6-13(20(25)19(11)24)21-18(22(29)30-2)12(10-31-21)8-17(28)15-9-16-14(23)4-3-7-27(16)26-15/h3-7,9-10H,8H2,1-2H3
InChIKeyURTSVZOFOKDTMH-UHFFFAOYSA-N
XLogP5.00
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Cyclohexyl 2-thiophen-2-ylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137639094
Methyl 5-(thiophene-2-carbonyl)indolizine-7-carboxylate
CID 165114056
Butyl 2-thiophen-2-ylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137639359
Methyl 6-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 139600032
[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-methylthiophene-2-carboxylate
CID 10225420
[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 5-methylsulfonylthiophene-2-carboxylate
CID 10279032
[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiophene-2-carboxylate
CID 10301021
[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-7-yl]methyl 3-methylthiophene-2-carboxylate
CID 21027439
2-(2,3-Difluoro-4-methylphenyl)-4-(4-fluoropyrazolo[1,5-a]pyridine-2-carboxamido)thiophene-3-carboxylic acid
CID 51033466
4-(2-Fluoro-4-methylphenyl)-2-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380315
4-(2,3-Difluoro-4-methylphenyl)-2-[(6-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380316
2-(2-Fluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
CID 58191094

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate (CID 58191103) is methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate is COC(=O)c1c(CC(=O)c2cc3c(F)cccn3n2)csc1-c1ccc(C)c(F)c1F.
What is the InChIKey of methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate?
The InChIKey is URTSVZOFOKDTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3S/c1-11-5-6-13(20(25)19(11)24)21-18(22(29)30-2)12(10-31-21)8-17(28)15-9-16-14(23)4-3-7-27(16)26-15/h3-7,9-10H,8H2,1-2H3.
What are the key properties of methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate?
methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate has a molecular weight of 444.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-difluoro-4-methylphenyl)-4-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylate is sourced from PubChem (CID 58191103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).