4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane

C22H17F3N2O3S — CID 161014135

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane
SMILESC.Cc1ccc(-c2csc(CC(=O)c3cc4c(F)cccn4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C21H13F3N2O3S.CH4/c1-10-4-5-11(20(24)19(10)23)12-9-30-17(18(12)21(28)29)8-16(27)14-7-15-13(22)3-2-6-26(15)25-14;/h2-7,9H,8H2,1H3,(H,28,29);1H4
InChIKeyTXMSOSIHKWJSRV-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.55
Rot. Bonds5

About 4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane

4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane (PubChem CID 161014135) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane
PubChem CID161014135
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane
SMILESC.Cc1ccc(-c2csc(CC(=O)c3cc4c(F)cccn4n3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C21H13F3N2O3S.CH4/c1-10-4-5-11(20(24)19(10)23)12-9-30-17(18(12)21(28)29)8-16(27)14-7-15-13(22)3-2-6-26(15)25-14;/h2-7,9H,8H2,1H3,(H,28,29);1H4
InChIKeyTXMSOSIHKWJSRV-UHFFFAOYSA-N
XLogP5.55
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane (CID 161014135) is 4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane is C.Cc1ccc(-c2csc(CC(=O)c3cc4c(F)cccn4n3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane?
The InChIKey is TXMSOSIHKWJSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O3S.CH4/c1-10-4-5-11(20(24)19(10)23)12-9-30-17(18(12)21(28)29)8-16(27)14-7-15-13(22)3-2-6-26(15)25-14;/h2-7,9H,8H2,1H3,(H,28,29);1H4.
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane?
4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane has a molecular weight of 446.45 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-[2-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid;methane is sourced from PubChem (CID 161014135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).