7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

C22H14ClF4N3O — CID 25015743

IUPAC7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCc1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H14ClF4N3O/c1-2-18-29-20-19(21(31)30(18)15-9-7-14(24)8-10-15)16(22(25,26)27)11-17(28-20)12-3-5-13(23)6-4-12/h3-11H,2H2,1H3
InChIKeyROAMKKOCZVBFAX-UHFFFAOYSA-N
MW447.82 g/mol
LogP5.82
Rot. Bonds3

About 7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one

7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 25015743) has the molecular formula C22H14ClF4N3O and a molecular weight of 447.82 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
PubChem CID25015743
Molecular FormulaC22H14ClF4N3O
Molecular Weight447.82 g/mol
Exact Mass447.08
IUPAC Name7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one
SMILESCCc1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H14ClF4N3O/c1-2-18-29-20-19(21(31)30(18)15-9-7-14(24)8-10-15)16(22(25,26)27)11-17(28-20)12-3-5-13(23)6-4-12/h3-11H,2H2,1H3
InChIKeyROAMKKOCZVBFAX-UHFFFAOYSA-N
XLogP5.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.82
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one (CID 25015743) is 7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is CCc1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is ROAMKKOCZVBFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O/c1-2-18-29-20-19(21(31)30(18)15-9-7-14(24)8-10-15)16(22(25,26)27)11-17(28-20)12-3-5-13(23)6-4-12/h3-11H,2H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one?
7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 447.82 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-ethyl-3-(4-fluorophenyl)-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25015743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).