3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

C22H15F5N4O2 — CID 135948809

IUPAC3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@H](Cc1ccc(F)c(F)c1)n1c(-c2ncccc2O)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C22H15F5N4O2/c1-11(9-12-4-5-13(23)14(24)10-12)31-20(18-16(32)3-2-7-28-18)30-15-6-8-29-19(22(25,26)27)17(15)21(31)33/h2-8,10-11,32H,9H2,1H3/t11-/m1/s1
InChIKeyRWXAPYLBICKXEU-LLVKDONJSA-N
MW462.38 g/mol
LogP4.66
Rot. Bonds4

About 3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 135948809) has the molecular formula C22H15F5N4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID135948809
Molecular FormulaC22H15F5N4O2
Molecular Weight462.38 g/mol
Exact Mass462.11
IUPAC Name3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@H](Cc1ccc(F)c(F)c1)n1c(-c2ncccc2O)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C22H15F5N4O2/c1-11(9-12-4-5-13(23)14(24)10-12)31-20(18-16(32)3-2-7-28-18)30-15-6-8-29-19(22(25,26)27)17(15)21(31)33/h2-8,10-11,32H,9H2,1H3/t11-/m1/s1
InChIKeyRWXAPYLBICKXEU-LLVKDONJSA-N
XLogP4.66
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(R)-2h [PMID:19625189]
CID 135948915
2-(2-Hydroxy-phenyl)-3-phenethyl-5-trifluoromethyl-3H-pyrido[4,3-d]pyri-midin-4-one
CID 135749855
2-(3-Hydroxypyridin-2-yl)-3-[2-(2-methoxyphenyl)ethyl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948820
3-(2-Cyclohexylethyl)-2-(3-hydroxypyridin-2-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948839
2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948850
2-(3-Fluoro-2-hydroxyphenyl)-3-(2-phenylethyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948913
M5I9BC1J6V
CID 135948916
2-(3-hydroxypyridin-2-yl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948925
3-[2-(2-Fluorophenyl)ethyl]-2-(3-hydroxypyridin-2-yl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948939
3-[2-(2-Fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135965932
2-(2-Hydroxyphenyl)-5-methyl-3-(2-phenylethyl)pyrido[4,3-d]pyrimidin-4-one
CID 135948888
2-(3-hydroxy-2-pyridinyl)-4(1H)-quinazolinone
CID 135573299

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (CID 135948809) is 3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is C[C@H](Cc1ccc(F)c(F)c1)n1c(-c2ncccc2O)nc2ccnc(C(F)(F)F)c2c1=O.
What is the InChIKey of 3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RWXAPYLBICKXEU-LLVKDONJSA-N. The full InChI is InChI=1S/C22H15F5N4O2/c1-11(9-12-4-5-13(23)14(24)10-12)31-20(18-16(32)3-2-7-28-18)30-15-6-8-29-19(22(25,26)27)17(15)21(31)33/h2-8,10-11,32H,9H2,1H3/t11-/m1/s1.
What are the key properties of 3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 462.38 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(3,4-difluorophenyl)propan-2-yl]-2-(3-hydroxy-2-pyridinyl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135948809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).