tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

C23H26F2N4O3S — CID 140682779

IUPACtert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2ccccc21
InChIInChI=1S/C23H26F2N4O3S/c1-23(2,3)32-22(31)28-12-6-7-14(28)13-29-16-9-5-4-8-15(16)26-21(29)27-20(30)18-11-10-17(33-18)19(24)25/h4-5,8-11,14,19H,6-7,12-13H2,1-3H3,(H,26,27,30)/t14-/m1/s1
InChIKeyADGPPUBIDCKLJU-CQSZACIVSA-N
MW476.55 g/mol
LogP5.69
Rot. Bonds5

About tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 140682779) has the molecular formula C23H26F2N4O3S and a molecular weight of 476.55 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID140682779
Molecular FormulaC23H26F2N4O3S
Molecular Weight476.55 g/mol
Exact Mass476.17
IUPAC Nametert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2ccccc21
InChIInChI=1S/C23H26F2N4O3S/c1-23(2,3)32-22(31)28-12-6-7-14(28)13-29-16-9-5-4-8-15(16)26-21(29)27-20(30)18-11-10-17(33-18)19(24)25/h4-5,8-11,14,19H,6-7,12-13H2,1-3H3,(H,26,27,30)/t14-/m1/s1
InChIKeyADGPPUBIDCKLJU-CQSZACIVSA-N
XLogP5.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 90045267
tert-butyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 140682819
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
N-[1-[[(2R)-1-(2-cyano-7-hydroxy-2,6,6-trimethylheptanoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 126603747
N-[1-[[(2R)-1-(2-cyano-5-hydroxy-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 123359921
2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazole-5-carboxamide
CID 73332600
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97172663
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97173405
1-[[(2R)-1-(2-cyanoprop-2-enoyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide
CID 154018512
1-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-(2,2-dimethylpropyl)benzimidazole-5-carboxamide
CID 123161058
N-[1-[[1-(2-cyano-4,4-dimethylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 123965739
[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
CID 90045285

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 140682779) is tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(C(F)F)s2)nc2ccccc21.
What is the InChIKey of tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ADGPPUBIDCKLJU-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26F2N4O3S/c1-23(2,3)32-22(31)28-12-6-7-14(28)13-29-16-9-5-4-8-15(16)26-21(29)27-20(30)18-11-10-17(33-18)19(24)25/h4-5,8-11,14,19H,6-7,12-13H2,1-3H3,(H,26,27,30)/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140682779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).