1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H21F3N4O2 — CID 134264682

About 1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 134264682) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 134264682
• Molecular Formula: C26H21F3N4O2
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.16
• IUPAC Name: 1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2cc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)cc3)n3cnccc23)C1
• InChI: InChI=1S/C26H21F3N4O2/c1-2-25(34)32-12-9-18(15-32)21-14-23(33-16-30-10-8-22(21)33)17-3-5-20(6-4-17)35-24-13-19(7-11-31-24)26(27,28)29/h2-8,10-11,13-14,16,18H,1,9,12,15H2
• InChIKey: WTRNOOYLIFHIMY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 59.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 134264682) is 1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)cc3)n3cnccc23)C1.

What is the InChIKey of 1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WTRNOOYLIFHIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-2-25(34)32-12-9-18(15-32)21-14-23(33-16-30-10-8-22(21)33)17-3-5-20(6-4-17)35-24-13-19(7-11-31-24)26(27,28)29/h2-8,10-11,13-14,16,18H,1,9,12,15H2.

What are the key properties of 1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 478.47 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134264682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).