4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide

C23H25FN7O3+ — CID 165416158

About 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide

4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide (PubChem CID 165416158) has the molecular formula C23H25FN7O3+ and a molecular weight of 466.50 g/mol. Its IUPAC name is 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide
• PubChem CID: 165416158
• Molecular Formula: C23H25FN7O3+
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.20
• IUPAC Name: 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide
• SMILES: CCN(C)C(=O)c1c[nH][n+](C)c1C(=O)Nc1ccn2cc(-c3cccc(OCCF)c3)nc2n1
• InChI: InChI=1S/C23H24FN7O3/c1-4-29(2)22(33)17-13-25-30(3)20(17)21(32)27-19-8-10-31-14-18(26-23(31)28-19)15-6-5-7-16(12-15)34-11-9-24/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,26,27,28,32)/p+1
• InChIKey: JLXJSPCIVMCQRR-UHFFFAOYSA-O
• XLogP: 2.24
• TPSA: 108.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide?

The IUPAC name of 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide (CID 165416158) is 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide.

What is the SMILES notation for 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide?

The canonical SMILES for 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide is CCN(C)C(=O)c1c[nH][n+](C)c1C(=O)Nc1ccn2cc(-c3cccc(OCCF)c3)nc2n1.

What is the InChIKey of 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide?

The InChIKey is JLXJSPCIVMCQRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24FN7O3/c1-4-29(2)22(33)17-13-25-30(3)20(17)21(32)27-19-8-10-31-14-18(26-23(31)28-19)15-6-5-7-16(12-15)34-11-9-24/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,26,27,28,32)/p+1.

What are the key properties of 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide?

4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide has a molecular weight of 466.50 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-ethyl-3-N-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-4-N,2-dimethyl-1H-pyrazol-2-ium-3,4-dicarboxamide is sourced from PubChem (CID 165416158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).