(3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C21H16F3N5O2 — CID 170651159

About (3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170651159) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is (3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 170651159
• Molecular Formula: C21H16F3N5O2
• Molecular Weight: 427.39 g/mol
• Exact Mass: 427.13
• IUPAC Name: (3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: CN1CC[C@@](O)(C#Cc2cccc(-c3nc(N)c4c(C(F)(F)F)cncc4n3)c2)C1=O
• InChI: InChI=1S/C21H16F3N5O2/c1-29-8-7-20(31,19(29)30)6-5-12-3-2-4-13(9-12)18-27-15-11-26-10-14(21(22,23)24)16(15)17(25)28-18/h2-4,9-11,31H,7-8H2,1H3,(H2,25,27,28)/t20-/m0/s1
• InChIKey: UJYZUMOVHVYXDB-FQEVSTJZSA-N
• XLogP: 2.24
• TPSA: 105.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.39
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of (3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170651159) is (3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for (3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for (3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(C#Cc2cccc(-c3nc(N)c4c(C(F)(F)F)cncc4n3)c2)C1=O.

What is the InChIKey of (3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?

The InChIKey is UJYZUMOVHVYXDB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-29-8-7-20(31,19(29)30)6-5-12-3-2-4-13(9-12)18-27-15-11-26-10-14(21(22,23)24)16(15)17(25)28-18/h2-4,9-11,31H,7-8H2,1H3,(H2,25,27,28)/t20-/m0/s1.

What are the key properties of (3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?

(3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 427.39 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[3-[4-amino-5-(trifluoromethyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170651159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).