3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid

C25H22FN3O7S — CID 59233732

IUPAC3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nn2cc(N(CCO)S(C)(=O)=O)c(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C25H22FN3O7S/c1-36-25(33)22-20-13-19(16-4-3-5-17(12-16)24(31)32)21(29(10-11-30)37(2,34)35)14-28(20)27-23(22)15-6-8-18(26)9-7-15/h3-9,12-14,30H,10-11H2,1-2H3,(H,31,32)
InChIKeyTXTQTILWDDYFRA-UHFFFAOYSA-N
MW527.53 g/mol
LogP3.05
Rot. Bonds8

About 3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid

3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid (PubChem CID 59233732) has the molecular formula C25H22FN3O7S and a molecular weight of 527.53 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid
PubChem CID59233732
Molecular FormulaC25H22FN3O7S
Molecular Weight527.53 g/mol
Exact Mass527.12
IUPAC Name3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nn2cc(N(CCO)S(C)(=O)=O)c(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C25H22FN3O7S/c1-36-25(33)22-20-13-19(16-4-3-5-17(12-16)24(31)32)21(29(10-11-30)37(2,34)35)14-28(20)27-23(22)15-6-8-18(26)9-7-15/h3-9,12-14,30H,10-11H2,1-2H3,(H,31,32)
InChIKeyTXTQTILWDDYFRA-UHFFFAOYSA-N
XLogP3.05
TPSA138.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid (CID 59233732) is 3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid is COC(=O)c1c(-c2ccc(F)cc2)nn2cc(N(CCO)S(C)(=O)=O)c(-c3cccc(C(=O)O)c3)cc12.
What is the InChIKey of 3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid?
The InChIKey is TXTQTILWDDYFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O7S/c1-36-25(33)22-20-13-19(16-4-3-5-17(12-16)24(31)32)21(29(10-11-30)37(2,34)35)14-28(20)27-23(22)15-6-8-18(26)9-7-15/h3-9,12-14,30H,10-11H2,1-2H3,(H,31,32).
What are the key properties of 3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid?
3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid has a molecular weight of 527.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-3-methoxycarbonylpyrazolo[1,5-a]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 59233732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).