8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C23H17FN4O3 — CID 141171388

IUPAC8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(F)cc3)ncc2c1=O
InChIInChI=1S/C23H17FN4O3/c24-15-5-7-16(8-6-15)26-23-25-11-18-20(29)19(22(30)31)12-28(21(18)27-23)17-9-4-13-2-1-3-14(13)10-17/h4-12H,1-3H2,(H,30,31)(H,25,26,27)
InChIKeyXZEPMUKHSXTJKD-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.85
Rot. Bonds4

About 8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 141171388) has the molecular formula C23H17FN4O3 and a molecular weight of 416.41 g/mol. Its IUPAC name is 8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID141171388
Molecular FormulaC23H17FN4O3
Molecular Weight416.41 g/mol
Exact Mass416.13
IUPAC Name8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(F)cc3)ncc2c1=O
InChIInChI=1S/C23H17FN4O3/c24-15-5-7-16(8-6-15)26-23-25-11-18-20(29)19(22(30)31)12-28(21(18)27-23)17-9-4-13-2-1-3-14(13)10-17/h4-12H,1-3H2,(H,30,31)(H,25,26,27)
InChIKeyXZEPMUKHSXTJKD-UHFFFAOYSA-N
XLogP3.85
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 141171388) is 8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is O=C(O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(F)cc3)ncc2c1=O.
What is the InChIKey of 8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is XZEPMUKHSXTJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O3/c24-15-5-7-16(8-6-15)26-23-25-11-18-20(29)19(22(30)31)12-28(21(18)27-23)17-9-4-13-2-1-3-14(13)10-17/h4-12H,1-3H2,(H,30,31)(H,25,26,27).
What are the key properties of 8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 416.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1H-inden-5-yl)-2-(4-fluoroanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 141171388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).