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

C25H28F2N4O5S — CID 90044974

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

methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 90044974) has the molecular formula C25H28F2N4O5S and a molecular weight of 534.59 g/mol. Its IUPAC name is methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 90044974
• Molecular Formula: C25H28F2N4O5S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.17
• IUPAC Name: methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H28F2N4O5S/c1-25(2,3)36-24(34)30-11-5-6-15(30)13-31-17-8-7-14(22(33)35-4)12-16(17)28-23(31)29-21(32)19-10-9-18(37-19)20(26)27/h7-10,12,15,20H,5-6,11,13H2,1-4H3,(H,28,29,32)/t15-/m1/s1
• InChIKey: VNRMCINSSBYLBQ-OAHLLOKOSA-N
• XLogP: 5.47
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate (CID 90044974) is methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C[C@H]1CCCN1C(=O)OC(C)(C)C.

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

The InChIKey is VNRMCINSSBYLBQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28F2N4O5S/c1-25(2,3)36-24(34)30-11-5-6-15(30)13-31-17-8-7-14(22(33)35-4)12-16(17)28-23(31)29-21(32)19-10-9-18(37-19)20(26)27/h7-10,12,15,20H,5-6,11,13H2,1-4H3,(H,28,29,32)/t15-/m1/s1.

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

methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 90044974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).