N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride

C61H69ClF6N8O8S3 — CID 158337627

IUPACN-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CC(=O)C4CCCCC4)ccc32)C1.Cl.NC1CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CC(=O)C4CCCCC4)ccc32)C1.O=C(O)c1ccc(C(F)F)s1
InChIInChI=1S/C30H36F2N4O4S.C25H28F2N4O2S.C6H4F2O2S.ClH/c1-30(2,3)40-29(39)33-19-15-20(16-19)36-22-10-9-17(14-23(37)18-7-5-4-6-8-18)13-21(22)34-28(36)35-27(38)25-12-11-24(41-25)26(31)32;26-23(27)21-8-9-22(34-21)24(33)30-25-29-18-10-14(11-20(32)15-4-2-1-3-5-15)6-7-19(18)31(25)17-12-16(28)13-17;7-5(8)3-1-2-4(11-3)6(9)10;/h9-13,18-20,26H,4-8,14-16H2,1-3H3,(H,33,39)(H,34,35,38);6-10,15-17,23H,1-5,11-13,28H2,(H,29,30,33);1-2,5H,(H,9,10);1H
InChIKeyBAPJMTYNIBHDGF-UHFFFAOYSA-N
MW1287.91 g/mol
LogP15.66
Rot. Bonds17

About N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride

N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride (PubChem CID 158337627) has the molecular formula C61H69ClF6N8O8S3 and a molecular weight of 1287.91 g/mol. Its IUPAC name is N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound NameN-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride
PubChem CID158337627
Molecular FormulaC61H69ClF6N8O8S3
Molecular Weight1287.91 g/mol
Exact Mass1286.40
IUPAC NameN-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CC(=O)C4CCCCC4)ccc32)C1.Cl.NC1CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CC(=O)C4CCCCC4)ccc32)C1.O=C(O)c1ccc(C(F)F)s1
InChIInChI=1S/C30H36F2N4O4S.C25H28F2N4O2S.C6H4F2O2S.ClH/c1-30(2,3)40-29(39)33-19-15-20(16-19)36-22-10-9-17(14-23(37)18-7-5-4-6-8-18)13-21(22)34-28(36)35-27(38)25-12-11-24(41-25)26(31)32;26-23(27)21-8-9-22(34-21)24(33)30-25-29-18-10-14(11-20(32)15-4-2-1-3-5-15)6-7-19(18)31(25)17-12-16(28)13-17;7-5(8)3-1-2-4(11-3)6(9)10;/h9-13,18-20,26H,4-8,14-16H2,1-3H3,(H,33,39)(H,34,35,38);6-10,15-17,23H,1-5,11-13,28H2,(H,29,30,33);1-2,5H,(H,9,10);1H
InChIKeyBAPJMTYNIBHDGF-UHFFFAOYSA-N
XLogP15.66
TPSA229.63 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.91
LogP ≤ 515.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

Tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 90044244
tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 90044245
(R)-1-((1-(tert-butoxycarbonyl)pyrrolidin-2-yl)methyl)-2-(5-(difluoro-methyl)thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxylic acid
CID 90045265
2-[[5-(Difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 90045267
N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;2,2-difluoro-2-thiophen-2-ylethanol;hydrochloride
CID 160019891
tert-butyl 2-[5-[[benzoyloxy-[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 163947333
tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate
CID 157903554
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide
CID 157174173
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide
CID 157207620
benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride
CID 157243947
5-(difluoromethyl)-N-[5-formyl-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide;methane;prop-2-enoyl chloride
CID 157300574
benzyl N-[[1-(7-azaspiro[3.5]nonan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride
CID 157530842

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride (CID 158337627) is N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)NC1CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CC(=O)C4CCCCC4)ccc32)C1.Cl.NC1CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CC(=O)C4CCCCC4)ccc32)C1.O=C(O)c1ccc(C(F)F)s1.
What is the InChIKey of N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride?
The InChIKey is BAPJMTYNIBHDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O4S.C25H28F2N4O2S.C6H4F2O2S.ClH/c1-30(2,3)40-29(39)33-19-15-20(16-19)36-22-10-9-17(14-23(37)18-7-5-4-6-8-18)13-21(22)34-28(36)35-27(38)25-12-11-24(41-25)26(31)32;26-23(27)21-8-9-22(34-21)24(33)30-25-29-18-10-14(11-20(32)15-4-2-1-3-5-15)6-7-19(18)31(25)17-12-16(28)13-17;7-5(8)3-1-2-4(11-3)6(9)10;/h9-13,18-20,26H,4-8,14-16H2,1-3H3,(H,33,39)(H,34,35,38);6-10,15-17,23H,1-5,11-13,28H2,(H,29,30,33);1-2,5H,(H,9,10);1H.
What are the key properties of N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride?
N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 1287.91 g/mol, XLogP of 15.66, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminocyclobutyl)-5-(2-cyclohexyl-2-oxoethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-(2-cyclohexyl-2-oxoethyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 158337627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).