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

C24H26F2N4O5S — CID 90045265

IUPAC2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(C(=O)O)ccc21
InChIInChI=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)/t14-/m1/s1
InChIKeyGMNDXBRAZRVFDJ-CQSZACIVSA-N
MW520.56 g/mol
LogP5.39
Rot. Bonds6

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

2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 90045265) 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-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID90045265
Molecular FormulaC24H26F2N4O5S
Molecular Weight520.56 g/mol
Exact Mass520.16
IUPAC Name2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2cc(C(=O)O)ccc21
InChIInChI=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)/t14-/m1/s1
InChIKeyGMNDXBRAZRVFDJ-CQSZACIVSA-N
XLogP5.39
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-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-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 90045265) is 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-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-[[(2R)-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-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@H]1Cn1c(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-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is GMNDXBRAZRVFDJ-CQSZACIVSA-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)/t14-/m1/s1.
What are the key properties of 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-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-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 90045265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).