2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile

C40H38F2N6O2 — CID 155038512

About 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile

2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile (PubChem CID 155038512) has the molecular formula C40H38F2N6O2 and a molecular weight of 672.78 g/mol. Its IUPAC name is 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile
• PubChem CID: 155038512
• Molecular Formula: C40H38F2N6O2
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.30
• IUPAC Name: 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile
• SMILES: Cc1c(-c2nc3c(C#N)cc(CN4CCCC4)cc3[nH]2)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)c(OC(F)F)cc3o2)c1C
• InChI: InChI=1S/C40H38F2N6O2/c1-24-29(9-7-11-31(24)38-44-34-18-26(22-47-13-3-4-14-47)17-27(21-43)37(34)46-38)30-10-8-12-32(25(30)2)39-45-33-19-28(23-48-15-5-6-16-48)35(50-40(41)42)20-36(33)49-39/h7-12,17-20,40H,3-6,13-16,22-23H2,1-2H3,(H,44,46)
• InChIKey: VBTBKJSLXPUXOX-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 94.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile?

The IUPAC name of 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile (CID 155038512) is 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile.

What is the SMILES notation for 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile?

The canonical SMILES for 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile is Cc1c(-c2nc3c(C#N)cc(CN4CCCC4)cc3[nH]2)cccc1-c1cccc(-c2nc3cc(CN4CCCC4)c(OC(F)F)cc3o2)c1C.

What is the InChIKey of 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile?

The InChIKey is VBTBKJSLXPUXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F2N6O2/c1-24-29(9-7-11-31(24)38-44-34-18-26(22-47-13-3-4-14-47)17-27(21-43)37(34)46-38)30-10-8-12-32(25(30)2)39-45-33-19-28(23-48-15-5-6-16-48)35(50-40(41)42)20-36(33)49-39/h7-12,17-20,40H,3-6,13-16,22-23H2,1-2H3,(H,44,46).

What are the key properties of 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile?

2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile has a molecular weight of 672.78 g/mol, XLogP of 8.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(pyrrolidin-1-ylmethyl)-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 155038512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).