N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride

C29H36Cl2F2N6O — CID 174162430

About N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride

N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride (PubChem CID 174162430) has the molecular formula C29H36Cl2F2N6O and a molecular weight of 593.55 g/mol. Its IUPAC name is N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride
• PubChem CID: 174162430
• Molecular Formula: C29H36Cl2F2N6O
• Molecular Weight: 593.55 g/mol
• Exact Mass: 592.23
• IUPAC Name: N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride
• SMILES: Cl.Cl.Cn1c2cc(C(=O)NCCCN3CCC(F)CC3)ccc2n2cc(-c3ccc(C4CCCN4)cc3F)nc12
• InChI: InChI=1S/C29H34F2N6O.2ClH/c1-35-27-17-20(28(38)33-12-3-13-36-14-9-21(30)10-15-36)6-8-26(27)37-18-25(34-29(35)37)22-7-5-19(16-23(22)31)24-4-2-11-32-24;;/h5-8,16-18,21,24,32H,2-4,9-15H2,1H3,(H,33,38);2*1H
• InChIKey: UHSOPRIGCWCHNP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 66.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride?

The IUPAC name of N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride (CID 174162430) is N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride.

What is the SMILES notation for N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride?

The canonical SMILES for N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride is Cl.Cl.Cn1c2cc(C(=O)NCCCN3CCC(F)CC3)ccc2n2cc(-c3ccc(C4CCCN4)cc3F)nc12.

What is the InChIKey of N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride?

The InChIKey is UHSOPRIGCWCHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N6O.2ClH/c1-35-27-17-20(28(38)33-12-3-13-36-14-9-21(30)10-15-36)6-8-26(27)37-18-25(34-29(35)37)22-7-5-19(16-23(22)31)24-4-2-11-32-24;;/h5-8,16-18,21,24,32H,2-4,9-15H2,1H3,(H,33,38);2*1H.

What are the key properties of N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride?

N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride has a molecular weight of 593.55 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-fluoropiperidin-1-yl)propyl]-2-(2-fluoro-4-pyrrolidin-2-ylphenyl)-4-methylimidazo[1,2-a]benzimidazole-6-carboxamide;dihydrochloride is sourced from PubChem (CID 174162430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).