difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C28H32F3N3O3 — CID 145244202

About difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 145244202) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 145244202
• Molecular Formula: C28H32F3N3O3
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCC(C)(C)OC(=O)N1CC=C(c2cc3c(cc2F)nc2n3CCC2)CC1.FC(F)Oc1ccccc1
• InChI: InChI=1S/C21H26FN3O2.C7H6F2O/c1-4-21(2,3)27-20(26)24-10-7-14(8-11-24)15-12-18-17(13-16(15)22)23-19-6-5-9-25(18)19;8-7(9)10-6-4-2-1-3-5-6/h7,12-13H,4-6,8-11H2,1-3H3;1-5,7H
• InChIKey: GGJPBKJNEPDQMJ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 145244202) is difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCC(C)(C)OC(=O)N1CC=C(c2cc3c(cc2F)nc2n3CCC2)CC1.FC(F)Oc1ccccc1.

What is the InChIKey of difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is GGJPBKJNEPDQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2.C7H6F2O/c1-4-21(2,3)27-20(26)24-10-7-14(8-11-24)15-12-18-17(13-16(15)22)23-19-6-5-9-25(18)19;8-7(9)10-6-4-2-1-3-5-6/h7,12-13H,4-6,8-11H2,1-3H3;1-5,7H.

What are the key properties of difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?

difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 515.58 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for difluoromethoxybenzene;2-methylbutan-2-yl 4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 145244202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).