(1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

C25H19F4N3O — CID 118156498

About (1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole

(1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (PubChem CID 118156498) has the molecular formula C25H19F4N3O and a molecular weight of 453.44 g/mol. Its IUPAC name is (1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: (1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
• PubChem CID: 118156498
• Molecular Formula: C25H19F4N3O
• Molecular Weight: 453.44 g/mol
• Exact Mass: 453.15
• IUPAC Name: (1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
• SMILES: Fc1cc2nc3n(c2cc1-c1ccc(C2CC2)nc1)[C@@H](c1ccccc1OC(F)F)CC3F
• InChI: InChI=1S/C25H19F4N3O/c26-17-10-20-22(9-16(17)14-7-8-19(30-12-14)13-5-6-13)32-21(11-18(27)24(32)31-20)15-3-1-2-4-23(15)33-25(28)29/h1-4,7-10,12-13,18,21,25H,5-6,11H2/t18?,21-/m1/s1
• InChIKey: FLPCUWNJJNBESL-BDPMCISCSA-N
• XLogP: 6.72
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.44
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

The IUPAC name of (1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole (CID 118156498) is (1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole.

What is the SMILES notation for (1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

The canonical SMILES for (1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is Fc1cc2nc3n(c2cc1-c1ccc(C2CC2)nc1)[C@@H](c1ccccc1OC(F)F)CC3F.

What is the InChIKey of (1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

The InChIKey is FLPCUWNJJNBESL-BDPMCISCSA-N. The full InChI is InChI=1S/C25H19F4N3O/c26-17-10-20-22(9-16(17)14-7-8-19(30-12-14)13-5-6-13)32-21(11-18(27)24(32)31-20)15-3-1-2-4-23(15)33-25(28)29/h1-4,7-10,12-13,18,21,25H,5-6,11H2/t18?,21-/m1/s1.

What are the key properties of (1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole?

(1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 453.44 g/mol, XLogP of 6.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-7-(6-cyclopropyl-3-pyridinyl)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 118156498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).