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

C25H28F2N4O5S — CID 90045495

IUPACmethyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=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)
InChIKeyVNRMCINSSBYLBQ-UHFFFAOYSA-N
MW534.59 g/mol
LogP5.47
Rot. Bonds6

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

methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 90045495) 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-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID90045495
Molecular FormulaC25H28F2N4O5S
Molecular Weight534.59 g/mol
Exact Mass534.17
IUPAC Namemethyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1C(=O)OC(C)(C)C
InChIInChI=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)
InChIKeyVNRMCINSSBYLBQ-UHFFFAOYSA-N
XLogP5.47
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[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-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate (CID 90045495) is methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[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-[[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-[[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)n2CC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is VNRMCINSSBYLBQ-UHFFFAOYSA-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).
What are the key properties of methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[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-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 90045495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).