1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C23H18F4N8O2 — CID 121471904

About 1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 121471904) has the molecular formula C23H18F4N8O2 and a molecular weight of 514.44 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 121471904
• Molecular Formula: C23H18F4N8O2
• Molecular Weight: 514.44 g/mol
• Exact Mass: 514.15
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4nccc(C(F)(F)F)n4)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C23H18F4N8O2/c1-2-17(36)34-8-6-12(10-34)35-21-18(20(28)30-11-31-21)19(33-35)14-4-3-13(9-15(14)24)37-22-29-7-5-16(32-22)23(25,26)27/h2-5,7,9,11-12H,1,6,8,10H2,(H2,28,30,31)/t12-/m1/s1
• InChIKey: GAYKBAKKYIPRJE-GFCCVEGCSA-N
• XLogP: 3.78
• TPSA: 124.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 121471904) is 1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4nccc(C(F)(F)F)n4)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is GAYKBAKKYIPRJE-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H18F4N8O2/c1-2-17(36)34-8-6-12(10-34)35-21-18(20(28)30-11-31-21)19(33-35)14-4-3-13(9-15(14)24)37-22-29-7-5-16(32-22)23(25,26)27/h2-5,7,9,11-12H,1,6,8,10H2,(H2,28,30,31)/t12-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 514.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[2-fluoro-4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121471904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).