1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide

C27H30F2N6O3S — CID 90044229

IUPAC1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide
SMILESCC(C)(C)CNC(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1C(=O)CC#N
InChIInChI=1S/C27H30F2N6O3S/c1-27(2,3)15-31-24(37)16-6-7-19-18(13-16)32-26(33-25(38)21-9-8-20(39-21)23(28)29)35(19)14-17-5-4-12-34(17)22(36)10-11-30/h6-9,13,17,23H,4-5,10,12,14-15H2,1-3H3,(H,31,37)(H,32,33,38)
InChIKeyZKAFXIUPKAFWCS-UHFFFAOYSA-N
MW556.64 g/mol
LogP4.97
Rot. Bonds8

About 1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide

1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide (PubChem CID 90044229) has the molecular formula C27H30F2N6O3S and a molecular weight of 556.64 g/mol. Its IUPAC name is 1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide
PubChem CID90044229
Molecular FormulaC27H30F2N6O3S
Molecular Weight556.64 g/mol
Exact Mass556.21
IUPAC Name1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide
SMILESCC(C)(C)CNC(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1C(=O)CC#N
InChIInChI=1S/C27H30F2N6O3S/c1-27(2,3)15-31-24(37)16-6-7-19-18(13-16)32-26(33-25(38)21-9-8-20(39-21)23(28)29)35(19)14-17-5-4-12-34(17)22(36)10-11-30/h6-9,13,17,23H,4-5,10,12,14-15H2,1-3H3,(H,31,37)(H,32,33,38)
InChIKeyZKAFXIUPKAFWCS-UHFFFAOYSA-N
XLogP4.97
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide (CID 90044229) is 1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide is CC(C)(C)CNC(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1C(=O)CC#N.
What is the InChIKey of 1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide?
The InChIKey is ZKAFXIUPKAFWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O3S/c1-27(2,3)15-31-24(37)16-6-7-19-18(13-16)32-26(33-25(38)21-9-8-20(39-21)23(28)29)35(19)14-17-5-4-12-34(17)22(36)10-11-30/h6-9,13,17,23H,4-5,10,12,14-15H2,1-3H3,(H,31,37)(H,32,33,38).
What are the key properties of 1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide?
1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90044229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).