2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid

C22H17F3N4O3 — CID 58153547

IUPAC2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCc1nc2c(c(C(F)(F)F)n1)CCC(=O)N2Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C22H17F3N4O3/c1-12-27-19(22(23,24)25)16-7-9-18(30)29(20(16)28-12)11-13-6-8-17(26-10-13)14-4-2-3-5-15(14)21(31)32/h2-6,8,10H,7,9,11H2,1H3,(H,31,32)
InChIKeyFMJVVTSRUUWXNV-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.04
Rot. Bonds4

About 2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid

2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 58153547) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is 2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID58153547
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC Name2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid
SMILESCc1nc2c(c(C(F)(F)F)n1)CCC(=O)N2Cc1ccc(-c2ccccc2C(=O)O)nc1
InChIInChI=1S/C22H17F3N4O3/c1-12-27-19(22(23,24)25)16-7-9-18(30)29(20(16)28-12)11-13-6-8-17(26-10-13)14-4-2-3-5-15(14)21(31)32/h2-6,8,10H,7,9,11H2,1H3,(H,31,32)
InChIKeyFMJVVTSRUUWXNV-UHFFFAOYSA-N
XLogP4.04
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]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 2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid (CID 58153547) is 2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid is Cc1nc2c(c(C(F)(F)F)n1)CCC(=O)N2Cc1ccc(-c2ccccc2C(=O)O)nc1.
What is the InChIKey of 2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is FMJVVTSRUUWXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c1-12-27-19(22(23,24)25)16-7-9-18(30)29(20(16)28-12)11-13-6-8-17(26-10-13)14-4-2-3-5-15(14)21(31)32/h2-6,8,10H,7,9,11H2,1H3,(H,31,32).
What are the key properties of 2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid?
2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 442.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-methyl-7-oxo-4-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-8-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 58153547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).