2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid

C33H31FN4O6S — CID 59233679

IUPAC2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
SMILESCC(C)(NC(=O)c1cccc(-c2cc3c(C(=O)O)c(-c4ccc(F)cc4)nn3cc2N(CCO)S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C33H31FN4O6S/c1-33(2,24-10-5-4-6-11-24)35-31(40)23-9-7-8-22(18-23)26-19-27-29(32(41)42)30(21-12-14-25(34)15-13-21)36-37(27)20-28(26)38(16-17-39)45(3,43)44/h4-15,18-20,39H,16-17H2,1-3H3,(H,35,40)(H,41,42)
InChIKeyZBVNXWBKKNJXSU-UHFFFAOYSA-N
MW630.70 g/mol
LogP4.93
Rot. Bonds10

About 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid

2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid (PubChem CID 59233679) has the molecular formula C33H31FN4O6S and a molecular weight of 630.70 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
PubChem CID59233679
Molecular FormulaC33H31FN4O6S
Molecular Weight630.70 g/mol
Exact Mass630.19
IUPAC Name2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
SMILESCC(C)(NC(=O)c1cccc(-c2cc3c(C(=O)O)c(-c4ccc(F)cc4)nn3cc2N(CCO)S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C33H31FN4O6S/c1-33(2,24-10-5-4-6-11-24)35-31(40)23-9-7-8-22(18-23)26-19-27-29(32(41)42)30(21-12-14-25(34)15-13-21)36-37(27)20-28(26)38(16-17-39)45(3,43)44/h4-15,18-20,39H,16-17H2,1-3H3,(H,35,40)(H,41,42)
InChIKeyZBVNXWBKKNJXSU-UHFFFAOYSA-N
XLogP4.93
TPSA141.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.70
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid (CID 59233679) is 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid is CC(C)(NC(=O)c1cccc(-c2cc3c(C(=O)O)c(-c4ccc(F)cc4)nn3cc2N(CCO)S(C)(=O)=O)c1)c1ccccc1.
What is the InChIKey of 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?
The InChIKey is ZBVNXWBKKNJXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O6S/c1-33(2,24-10-5-4-6-11-24)35-31(40)23-9-7-8-22(18-23)26-19-27-29(32(41)42)30(21-12-14-25(34)15-13-21)36-37(27)20-28(26)38(16-17-39)45(3,43)44/h4-15,18-20,39H,16-17H2,1-3H3,(H,35,40)(H,41,42).
What are the key properties of 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid?
2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid has a molecular weight of 630.70 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[2-hydroxyethyl(methylsulfonyl)amino]-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 59233679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).