(3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one

C21H15F3N4O2 — CID 155340075

About (3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one (PubChem CID 155340075) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one
• PubChem CID: 155340075
• Molecular Formula: C21H15F3N4O2
• Molecular Weight: 412.37 g/mol
• Exact Mass: 412.11
• IUPAC Name: (3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one
• SMILES: CN1CC[C@@](O)(C#Cc2cccc(-c3ccc4ncnc(C(F)(F)F)c4n3)c2)C1=O
• InChI: InChI=1S/C21H15F3N4O2/c1-28-10-9-20(30,19(28)29)8-7-13-3-2-4-14(11-13)15-5-6-16-17(27-15)18(21(22,23)24)26-12-25-16/h2-6,11-12,30H,9-10H2,1H3/t20-/m0/s1
• InChIKey: OZVPJAQISSZCTE-FQEVSTJZSA-N
• XLogP: 2.66
• TPSA: 79.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.37
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one?

The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one (CID 155340075) is (3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one.

What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one?

The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one is CN1CC[C@@](O)(C#Cc2cccc(-c3ccc4ncnc(C(F)(F)F)c4n3)c2)C1=O.

What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one?

The InChIKey is OZVPJAQISSZCTE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-28-10-9-20(30,19(28)29)8-7-13-3-2-4-14(11-13)15-5-6-16-17(27-15)18(21(22,23)24)26-12-25-16/h2-6,11-12,30H,9-10H2,1H3/t20-/m0/s1.

What are the key properties of (3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one?

(3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one has a molecular weight of 412.37 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-1-methyl-3-[2-[3-[4-(trifluoromethyl)pyrido[3,2-d]pyrimidin-6-yl]phenyl]ethynyl]pyrrolidin-2-one is sourced from PubChem (CID 155340075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).