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

C25H20ClF3N6O2 — CID 134264748

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

1-[3-[5-amino-3-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 134264748) has the molecular formula C25H20ClF3N6O2 and a molecular weight of 528.92 g/mol. Its IUPAC name is 1-[3-[5-amino-3-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-amino-3-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 134264748
• Molecular Formula: C25H20ClF3N6O2
• Molecular Weight: 528.92 g/mol
• Exact Mass: 528.13
• IUPAC Name: 1-[3-[5-amino-3-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)c(Cl)c3)n3c(N)nccc23)C1
• InChI: InChI=1S/C25H20ClF3N6O2/c1-2-21(36)34-10-7-15(13-34)22-18-6-9-32-24(30)35(18)23(33-22)14-3-4-19(17(26)11-14)37-20-12-16(5-8-31-20)25(27,28)29/h2-6,8-9,11-12,15H,1,7,10,13H2,(H2,30,32)
• InChIKey: RETOUORDXRGBAC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.92
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[5-amino-3-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 134264748) is 1-[3-[5-amino-3-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[5-amino-3-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2nc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)c(Cl)c3)n3c(N)nccc23)C1.

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

The InChIKey is RETOUORDXRGBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N6O2/c1-2-21(36)34-10-7-15(13-34)22-18-6-9-32-24(30)35(18)23(33-22)14-3-4-19(17(26)11-14)37-20-12-16(5-8-31-20)25(27,28)29/h2-6,8-9,11-12,15H,1,7,10,13H2,(H2,30,32).

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

1-[3-[5-amino-3-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 528.92 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-amino-3-[3-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134264748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).