2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid

C24H26F2N4O5S — CID 90045267

About 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 90045267) has the molecular formula C24H26F2N4O5S and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 90045267
• Molecular Formula: C24H26F2N4O5S
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.16
• IUPAC Name: 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCCC1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C24H26F2N4O5S/c1-24(2,3)35-23(34)29-10-4-5-14(29)12-30-16-7-6-13(21(32)33)11-15(16)27-22(30)28-20(31)18-9-8-17(36-18)19(25)26/h6-9,11,14,19H,4-5,10,12H2,1-3H3,(H,32,33)(H,27,28,31)
• InChIKey: GMNDXBRAZRVFDJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 90045267) is 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(C(=O)O)ccc21.

What is the InChIKey of 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is GMNDXBRAZRVFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O5S/c1-24(2,3)35-23(34)29-10-4-5-14(29)12-30-16-7-6-13(21(32)33)11-15(16)27-22(30)28-20(31)18-9-8-17(36-18)19(25)26/h6-9,11,14,19H,4-5,10,12H2,1-3H3,(H,32,33)(H,27,28,31).

What are the key properties of 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 520.56 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 90045267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).