1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid

C31H27FN4O4 — CID 169224304

IUPAC1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid
SMILESCOc1ccc(C2C(N3C=CC=C(C(=O)O)C3)C(C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C31H27FN4O4/c1-19-28(34-15-3-4-21(18-34)31(38)39)29(20-5-12-26(40-2)13-6-20)35(30(19)37)25-11-14-27-22(16-25)17-33-36(27)24-9-7-23(32)8-10-24/h3-17,19,28-29H,18H2,1-2H3,(H,38,39)
InChIKeyAJZOTOXEHIESBS-UHFFFAOYSA-N
MW538.58 g/mol
LogP5.11
Rot. Bonds6

About 1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid

1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid (PubChem CID 169224304) has the molecular formula C31H27FN4O4 and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid
PubChem CID169224304
Molecular FormulaC31H27FN4O4
Molecular Weight538.58 g/mol
Exact Mass538.20
IUPAC Name1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid
SMILESCOc1ccc(C2C(N3C=CC=C(C(=O)O)C3)C(C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIInChI=1S/C31H27FN4O4/c1-19-28(34-15-3-4-21(18-34)31(38)39)29(20-5-12-26(40-2)13-6-20)35(30(19)37)25-11-14-27-22(16-25)17-33-36(27)24-9-7-23(32)8-10-24/h3-17,19,28-29H,18H2,1-2H3,(H,38,39)
InChIKeyAJZOTOXEHIESBS-UHFFFAOYSA-N
XLogP5.11
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid (CID 169224304) is 1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid is COc1ccc(C2C(N3C=CC=C(C(=O)O)C3)C(C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1.
What is the InChIKey of 1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid?
The InChIKey is AJZOTOXEHIESBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4/c1-19-28(34-15-3-4-21(18-34)31(38)39)29(20-5-12-26(40-2)13-6-20)35(30(19)37)25-11-14-27-22(16-25)17-33-36(27)24-9-7-23(32)8-10-24/h3-17,19,28-29H,18H2,1-2H3,(H,38,39).
What are the key properties of 1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid?
1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid has a molecular weight of 538.58 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 169224304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).