3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one

C22H15F7N4O3 — CID 164529775

IUPAC3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(OC(F)(F)F)ccc1N1CN(c2cc(F)c(=O)[nH]c2C)C(=O)c2cc(C(F)(F)F)ncc21
InChIInChI=1S/C22H15F7N4O3/c1-10-5-12(36-22(27,28)29)3-4-15(10)32-9-33(16-7-14(23)19(34)31-11(16)2)20(35)13-6-18(21(24,25)26)30-8-17(13)32/h3-8H,9H2,1-2H3,(H,31,34)
InChIKeyBJWSTFAHQAKCBG-UHFFFAOYSA-N
MW516.37 g/mol
LogP5.20
Rot. Bonds3

About 3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one

3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 164529775) has the molecular formula C22H15F7N4O3 and a molecular weight of 516.37 g/mol. Its IUPAC name is 3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID164529775
Molecular FormulaC22H15F7N4O3
Molecular Weight516.37 g/mol
Exact Mass516.10
IUPAC Name3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cc(OC(F)(F)F)ccc1N1CN(c2cc(F)c(=O)[nH]c2C)C(=O)c2cc(C(F)(F)F)ncc21
InChIInChI=1S/C22H15F7N4O3/c1-10-5-12(36-22(27,28)29)3-4-15(10)32-9-33(16-7-14(23)19(34)31-11(16)2)20(35)13-6-18(21(24,25)26)30-8-17(13)32/h3-8H,9H2,1-2H3,(H,31,34)
InChIKeyBJWSTFAHQAKCBG-UHFFFAOYSA-N
XLogP5.20
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.37
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one (CID 164529775) is 3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one is Cc1cc(OC(F)(F)F)ccc1N1CN(c2cc(F)c(=O)[nH]c2C)C(=O)c2cc(C(F)(F)F)ncc21.
What is the InChIKey of 3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BJWSTFAHQAKCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F7N4O3/c1-10-5-12(36-22(27,28)29)3-4-15(10)32-9-33(16-7-14(23)19(34)31-11(16)2)20(35)13-6-18(21(24,25)26)30-8-17(13)32/h3-8H,9H2,1-2H3,(H,31,34).
What are the key properties of 3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one?
3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 516.37 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)-1-[2-methyl-4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 164529775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).