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

C26H20ClF3N6O2 — CID 134265136

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

1-[3-[5-amino-3-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 134265136) has the molecular formula C26H20ClF3N6O2 and a molecular weight of 540.93 g/mol. Its IUPAC name is 1-[3-[5-amino-3-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-amino-3-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 134265136
• Molecular Formula: C26H20ClF3N6O2
• Molecular Weight: 540.93 g/mol
• Exact Mass: 540.13
• IUPAC Name: 1-[3-[5-amino-3-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)cc3Cl)n3c(N)nccc23)C1
• InChI: InChI=1S/C26H20ClF3N6O2/c1-2-3-22(37)35-11-8-15(14-35)23-20-7-10-33-25(31)36(20)24(34-23)18-5-4-17(13-19(18)27)38-21-12-16(6-9-32-21)26(28,29)30/h4-7,9-10,12-13,15H,8,11,14H2,1H3,(H2,31,33)
• InChIKey: KJTKZRHGRYJWLJ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[5-amino-3-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 134265136) is 1-[3-[5-amino-3-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one.

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

The canonical SMILES for 1-[3-[5-amino-3-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4cc(C(F)(F)F)ccn4)cc3Cl)n3c(N)nccc23)C1.

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

The InChIKey is KJTKZRHGRYJWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O2/c1-2-3-22(37)35-11-8-15(14-35)23-20-7-10-33-25(31)36(20)24(34-23)18-5-4-17(13-19(18)27)38-21-12-16(6-9-32-21)26(28,29)30/h4-7,9-10,12-13,15H,8,11,14H2,1H3,(H2,31,33).

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

1-[3-[5-amino-3-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 540.93 g/mol, XLogP of 5.18, 4 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-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 134265136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).