3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one

C23H16F6N4O2 — CID 170219524

About 3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one

3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170219524) has the molecular formula C23H16F6N4O2 and a molecular weight of 494.40 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 170219524
• Molecular Formula: C23H16F6N4O2
• Molecular Weight: 494.40 g/mol
• Exact Mass: 494.12
• IUPAC Name: 3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one
• SMILES: C[C@@H](CO)n1cnc2c(-c3cncc(C(F)(F)F)c3)nc(-c3ccc(C(F)(F)F)cc3)cc2c1=O
• InChI: InChI=1S/C23H16F6N4O2/c1-12(10-34)33-11-31-20-17(21(33)35)7-18(13-2-4-15(5-3-13)22(24,25)26)32-19(20)14-6-16(9-30-8-14)23(27,28)29/h2-9,11-12,34H,10H2,1H3/t12-/m0/s1
• InChIKey: NSVNTIARNHTCHT-LBPRGKRZSA-N
• XLogP: 5.11
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.40
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one (CID 170219524) is 3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one is C[C@@H](CO)n1cnc2c(-c3cncc(C(F)(F)F)c3)nc(-c3ccc(C(F)(F)F)cc3)cc2c1=O.

What is the InChIKey of 3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is NSVNTIARNHTCHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H16F6N4O2/c1-12(10-34)33-11-31-20-17(21(33)35)7-18(13-2-4-15(5-3-13)22(24,25)26)32-19(20)14-6-16(9-30-8-14)23(27,28)29/h2-9,11-12,34H,10H2,1H3/t12-/m0/s1.

What are the key properties of 3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one?

3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 494.40 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-hydroxypropan-2-yl]-6-[4-(trifluoromethyl)phenyl]-8-[5-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170219524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).