2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

C23H17F4N3O2 — CID 135948850

IUPAC2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@H](Cc1ccccc1)n1c(-c2cccc(F)c2O)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C23H17F4N3O2/c1-13(12-14-6-3-2-4-7-14)30-21(15-8-5-9-16(24)19(15)31)29-17-10-11-28-20(23(25,26)27)18(17)22(30)32/h2-11,13,31H,12H2,1H3/t13-/m1/s1
InChIKeyYKNQKXABYUNGOK-CYBMUJFWSA-N
MW443.40 g/mol
LogP5.13
Rot. Bonds4

About 2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one

2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 135948850) has the molecular formula C23H17F4N3O2 and a molecular weight of 443.40 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID135948850
Molecular FormulaC23H17F4N3O2
Molecular Weight443.40 g/mol
Exact Mass443.13
IUPAC Name2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@H](Cc1ccccc1)n1c(-c2cccc(F)c2O)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C23H17F4N3O2/c1-13(12-14-6-3-2-4-7-14)30-21(15-8-5-9-16(24)19(15)31)29-17-10-11-28-20(23(25,26)27)18(17)22(30)32/h2-11,13,31H,12H2,1H3/t13-/m1/s1
InChIKeyYKNQKXABYUNGOK-CYBMUJFWSA-N
XLogP5.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one (CID 135948850) is 2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is C[C@H](Cc1ccccc1)n1c(-c2cccc(F)c2O)nc2ccnc(C(F)(F)F)c2c1=O.
What is the InChIKey of 2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YKNQKXABYUNGOK-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H17F4N3O2/c1-13(12-14-6-3-2-4-7-14)30-21(15-8-5-9-16(24)19(15)31)29-17-10-11-28-20(23(25,26)27)18(17)22(30)32/h2-11,13,31H,12H2,1H3/t13-/m1/s1.
What are the key properties of 2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one?
2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 443.40 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-hydroxyphenyl)-3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135948850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).