3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid

C23H18F2N4O5 — CID 59212737

IUPAC3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(NC(CO)CO)nc3c2ccc(=O)n3-c2ccc(F)cc2F)c1
InChIInChI=1S/C23H18F2N4O5/c24-14-4-6-18(17(25)9-14)29-19(32)7-5-16-20(12-2-1-3-13(8-12)22(33)34)27-23(28-21(16)29)26-15(10-30)11-31/h1-9,15,30-31H,10-11H2,(H,33,34)(H,26,27,28)
InChIKeyYRZBMDLQUSKTIH-UHFFFAOYSA-N
MW468.42 g/mol
LogP2.19
Rot. Bonds7

About 3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid

3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid (PubChem CID 59212737) has the molecular formula C23H18F2N4O5 and a molecular weight of 468.42 g/mol. Its IUPAC name is 3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid
PubChem CID59212737
Molecular FormulaC23H18F2N4O5
Molecular Weight468.42 g/mol
Exact Mass468.12
IUPAC Name3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(NC(CO)CO)nc3c2ccc(=O)n3-c2ccc(F)cc2F)c1
InChIInChI=1S/C23H18F2N4O5/c24-14-4-6-18(17(25)9-14)29-19(32)7-5-16-20(12-2-1-3-13(8-12)22(33)34)27-23(28-21(16)29)26-15(10-30)11-31/h1-9,15,30-31H,10-11H2,(H,33,34)(H,26,27,28)
InChIKeyYRZBMDLQUSKTIH-UHFFFAOYSA-N
XLogP2.19
TPSA137.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic 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 3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid (CID 59212737) is 3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid is O=C(O)c1cccc(-c2nc(NC(CO)CO)nc3c2ccc(=O)n3-c2ccc(F)cc2F)c1.
What is the InChIKey of 3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid?
The InChIKey is YRZBMDLQUSKTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O5/c24-14-4-6-18(17(25)9-14)29-19(32)7-5-16-20(12-2-1-3-13(8-12)22(33)34)27-23(28-21(16)29)26-15(10-30)11-31/h1-9,15,30-31H,10-11H2,(H,33,34)(H,26,27,28).
What are the key properties of 3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid?
3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid has a molecular weight of 468.42 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,4-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 59212737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).