(5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium

C21H20F2N7O2+ — CID 123156727

About (5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium

(5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium (PubChem CID 123156727) has the molecular formula C21H20F2N7O2+ and a molecular weight of 440.43 g/mol. Its IUPAC name is (5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium.

Molecular Properties

• Compound Name: (5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium
• PubChem CID: 123156727
• Molecular Formula: C21H20F2N7O2+
• Molecular Weight: 440.43 g/mol
• Exact Mass: 440.16
• IUPAC Name: (5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium
• SMILES: Cn1ncc(C(=O)[N+](C)(CCF)c2ccn3cc(-c4cccc(F)c4)nc3n2)c1C(N)=O
• InChI: InChI=1S/C21H19F2N7O2/c1-28-18(19(24)31)15(11-25-28)20(32)30(2,9-7-22)17-6-8-29-12-16(26-21(29)27-17)13-4-3-5-14(23)10-13/h3-6,8,10-12H,7,9H2,1-2H3,(H-,24,31)/p+1
• InChIKey: BKKUHGJMFAIVBY-UHFFFAOYSA-O
• XLogP: 2.11
• TPSA: 108.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.43
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium?

The IUPAC name of (5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium (CID 123156727) is (5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium.

What is the SMILES notation for (5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium?

The canonical SMILES for (5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium is Cn1ncc(C(=O)[N+](C)(CCF)c2ccn3cc(-c4cccc(F)c4)nc3n2)c1C(N)=O.

What is the InChIKey of (5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium?

The InChIKey is BKKUHGJMFAIVBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19F2N7O2/c1-28-18(19(24)31)15(11-25-28)20(32)30(2,9-7-22)17-6-8-29-12-16(26-21(29)27-17)13-4-3-5-14(23)10-13/h3-6,8,10-12H,7,9H2,1-2H3,(H-,24,31)/p+1.

What are the key properties of (5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium?

(5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium has a molecular weight of 440.43 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-carbamoyl-1-methylpyrazole-4-carbonyl)-(2-fluoroethyl)-[2-(3-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-methylazanium is sourced from PubChem (CID 123156727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).