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

C23H16F6N4O — CID 45271029

IUPAC3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@H](Cc1ccccc1)n1c(-c2ncccc2C(F)(F)F)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C23H16F6N4O/c1-13(12-14-6-3-2-4-7-14)33-20(18-15(22(24,25)26)8-5-10-30-18)32-16-9-11-31-19(23(27,28)29)17(16)21(33)34/h2-11,13H,12H2,1H3/t13-/m1/s1
InChIKeyPJHIOJSKWADXIB-CYBMUJFWSA-N
MW478.40 g/mol
LogP5.69
Rot. Bonds4

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

3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 45271029) has the molecular formula C23H16F6N4O and a molecular weight of 478.40 g/mol. Its IUPAC name is 3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID45271029
Molecular FormulaC23H16F6N4O
Molecular Weight478.40 g/mol
Exact Mass478.12
IUPAC Name3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one
SMILESC[C@H](Cc1ccccc1)n1c(-c2ncccc2C(F)(F)F)nc2ccnc(C(F)(F)F)c2c1=O
InChIInChI=1S/C23H16F6N4O/c1-13(12-14-6-3-2-4-7-14)33-20(18-15(22(24,25)26)8-5-10-30-18)32-16-9-11-31-19(23(27,28)29)17(16)21(33)34/h2-11,13H,12H2,1H3/t13-/m1/s1
InChIKeyPJHIOJSKWADXIB-CYBMUJFWSA-N
XLogP5.69
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one (CID 45271029) is 3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one is C[C@H](Cc1ccccc1)n1c(-c2ncccc2C(F)(F)F)nc2ccnc(C(F)(F)F)c2c1=O.
What is the InChIKey of 3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PJHIOJSKWADXIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H16F6N4O/c1-13(12-14-6-3-2-4-7-14)33-20(18-15(22(24,25)26)8-5-10-30-18)32-16-9-11-31-19(23(27,28)29)17(16)21(33)34/h2-11,13H,12H2,1H3/t13-/m1/s1.
What are the key properties of 3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one?
3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 478.40 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-phenylpropan-2-yl]-5-(trifluoromethyl)-2-[3-(trifluoromethyl)-2-pyridinyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 45271029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).