2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide

C23H20Cl2FN5O2 — CID 67503308

About 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide

2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67503308) has the molecular formula C23H20Cl2FN5O2 and a molecular weight of 488.35 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
• PubChem CID: 67503308
• Molecular Formula: C23H20Cl2FN5O2
• Molecular Weight: 488.35 g/mol
• Exact Mass: 487.10
• IUPAC Name: 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide
• SMILES: CC1(C)Cc2c3c(cc(C(=O)Nc4ccc(F)cc4)c2O1)NC(Nc1c(Cl)cncc1Cl)N3
• InChI: InChI=1S/C23H20Cl2FN5O2/c1-23(2)8-14-18-17(29-22(30-18)31-19-15(24)9-27-10-16(19)25)7-13(20(14)33-23)21(32)28-12-5-3-11(26)4-6-12/h3-7,9-10,22,29-30H,8H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: OXWSIENNBIUFIL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 87.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.35
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?

The IUPAC name of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 67503308) is 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is CC1(C)Cc2c3c(cc(C(=O)Nc4ccc(F)cc4)c2O1)NC(Nc1c(Cl)cncc1Cl)N3.

What is the InChIKey of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?

The InChIKey is OXWSIENNBIUFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN5O2/c1-23(2)8-14-18-17(29-22(30-18)31-19-15(24)9-27-10-16(19)25)7-13(20(14)33-23)21(32)28-12-5-3-11(26)4-6-12/h3-7,9-10,22,29-30H,8H2,1-2H3,(H,27,31)(H,28,32).

What are the key properties of 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide?

2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 488.35 g/mol, XLogP of 5.73, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dichloro-4-pyridinyl)amino]-N-(4-fluorophenyl)-7,7-dimethyl-1,2,3,8-tetrahydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67503308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).