1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one

C27H22F3N5O2 — CID 134264692

About 1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 134264692) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 134264692
• Molecular Formula: C27H22F3N5O2
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.17
• IUPAC Name: 1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCCC1c1cc(-c2ccc(Oc3cc(C(F)(F)F)ccn3)cc2)n2c(N)nccc12
• InChI: InChI=1S/C27H22F3N5O2/c1-2-4-25(36)34-14-3-5-21(34)20-16-23(35-22(20)11-13-33-26(35)31)17-6-8-19(9-7-17)37-24-15-18(10-12-32-24)27(28,29)30/h6-13,15-16,21H,3,5,14H2,1H3,(H2,31,33)
• InChIKey: ADEXTDBNOWSRJW-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
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 1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 134264692) is 1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one.

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

The canonical SMILES for 1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC1c1cc(-c2ccc(Oc3cc(C(F)(F)F)ccn3)cc2)n2c(N)nccc12.

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

The InChIKey is ADEXTDBNOWSRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c1-2-4-25(36)34-14-3-5-21(34)20-16-23(35-22(20)11-13-33-26(35)31)17-6-8-19(9-7-17)37-24-15-18(10-12-32-24)27(28,29)30/h6-13,15-16,21H,3,5,14H2,1H3,(H2,31,33).

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

1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 505.50 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 134264692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).