3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one

C24H22F3N5O2 — CID 156891904

About 3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one

3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 156891904) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 156891904
• Molecular Formula: C24H22F3N5O2
• Molecular Weight: 469.47 g/mol
• Exact Mass: 469.17
• IUPAC Name: 3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one
• SMILES: Cn1cc(-c2nc(-c3ccc(C(F)(F)F)cc3)cc3c(=O)n([C@H]4CCCC[C@H]4O)cnc23)cn1
• InChI: InChI=1S/C24H22F3N5O2/c1-31-12-15(11-29-31)21-22-17(23(34)32(13-28-22)19-4-2-3-5-20(19)33)10-18(30-21)14-6-8-16(9-7-14)24(25,26)27/h6-13,19-20,33H,2-5H2,1H3/t19-,20+/m0/s1
• InChIKey: KLBWYRYKUXDFKV-VQTJNVASSA-N
• XLogP: 4.35
• TPSA: 85.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.47
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one (CID 156891904) is 3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one is Cn1cc(-c2nc(-c3ccc(C(F)(F)F)cc3)cc3c(=O)n([C@H]4CCCC[C@H]4O)cnc23)cn1.

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

The InChIKey is KLBWYRYKUXDFKV-VQTJNVASSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-31-12-15(11-29-31)21-22-17(23(34)32(13-28-22)19-4-2-3-5-20(19)33)10-18(30-21)14-6-8-16(9-7-14)24(25,26)27/h6-13,19-20,33H,2-5H2,1H3/t19-,20+/m0/s1.

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

3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 469.47 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2R)-2-hydroxycyclohexyl]-8-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 156891904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).