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

C62H75ClF6N10O8S3 — CID 158552065

IUPAC1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride
SMILESC.CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(N)C1)C1CCCCC1.CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(NC(=O)OC(C)(C)C)C1)C1CCCCC1.Cl.O=C(O)c1ccc(C(F)F)s1
InChIInChI=1S/C30H37F2N5O4S.C25H29F2N5O2S.C6H4F2O2S.CH4.ClH/c1-30(2,3)41-29(40)33-18-15-20(16-18)37-22-11-10-17(27(39)36(4)19-8-6-5-7-9-19)14-21(22)34-28(37)35-26(38)24-13-12-23(42-24)25(31)32;1-31(16-5-3-2-4-6-16)24(34)14-7-8-19-18(11-14)29-25(32(19)17-12-15(28)13-17)30-23(33)21-10-9-20(35-21)22(26)27;7-5(8)3-1-2-4(11-3)6(9)10;;/h10-14,18-20,25H,5-9,15-16H2,1-4H3,(H,33,40)(H,34,35,38);7-11,15-17,22H,2-6,12-13,28H2,1H3,(H,29,30,33);1-2,5H,(H,9,10);1H4;1H
InChIKeyDXTCWHMQTXBNHC-UHFFFAOYSA-N
MW1333.99 g/mol
LogP15.72
Rot. Bonds15

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

1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride (PubChem CID 158552065) has the molecular formula C62H75ClF6N10O8S3 and a molecular weight of 1333.99 g/mol. Its IUPAC name is 1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride.

Molecular Properties

Compound Name1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride
PubChem CID158552065
Molecular FormulaC62H75ClF6N10O8S3
Molecular Weight1333.99 g/mol
Exact Mass1332.45
IUPAC Name1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride
SMILESC.CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(N)C1)C1CCCCC1.CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(NC(=O)OC(C)(C)C)C1)C1CCCCC1.Cl.O=C(O)c1ccc(C(F)F)s1
InChIInChI=1S/C30H37F2N5O4S.C25H29F2N5O2S.C6H4F2O2S.CH4.ClH/c1-30(2,3)41-29(40)33-18-15-20(16-18)37-22-11-10-17(27(39)36(4)19-8-6-5-7-9-19)14-21(22)34-28(37)35-26(38)24-13-12-23(42-24)25(31)32;1-31(16-5-3-2-4-6-16)24(34)14-7-8-19-18(11-14)29-25(32(19)17-12-15(28)13-17)30-23(33)21-10-9-20(35-21)22(26)27;7-5(8)3-1-2-4(11-3)6(9)10;;/h10-14,18-20,25H,5-9,15-16H2,1-4H3,(H,33,40)(H,34,35,38);7-11,15-17,22H,2-6,12-13,28H2,1H3,(H,29,30,33);1-2,5H,(H,9,10);1H4;1H
InChIKeyDXTCWHMQTXBNHC-UHFFFAOYSA-N
XLogP15.72
TPSA236.11 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.99
LogP ≤ 515.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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

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Related Compounds

(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
tert-butyl N-[3-[5-(cyclohexylcarbamoyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate
CID 126737501
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]carbamate
CID 126738052
tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate
CID 126738060
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 140939719
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
CID 153426274
3-[5-Carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
CID 155577500
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride?
The IUPAC name of 1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride (CID 158552065) is 1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride.
What is the SMILES notation for 1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride?
The canonical SMILES for 1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride is C.CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(N)C1)C1CCCCC1.CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(NC(=O)OC(C)(C)C)C1)C1CCCCC1.Cl.O=C(O)c1ccc(C(F)F)s1.
What is the InChIKey of 1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride?
The InChIKey is DXTCWHMQTXBNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O4S.C25H29F2N5O2S.C6H4F2O2S.CH4.ClH/c1-30(2,3)41-29(40)33-18-15-20(16-18)37-22-11-10-17(27(39)36(4)19-8-6-5-7-9-19)14-21(22)34-28(37)35-26(38)24-13-12-23(42-24)25(31)32;1-31(16-5-3-2-4-6-16)24(34)14-7-8-19-18(11-14)29-25(32(19)17-12-15(28)13-17)30-23(33)21-10-9-20(35-21)22(26)27;7-5(8)3-1-2-4(11-3)6(9)10;;/h10-14,18-20,25H,5-9,15-16H2,1-4H3,(H,33,40)(H,34,35,38);7-11,15-17,22H,2-6,12-13,28H2,1H3,(H,29,30,33);1-2,5H,(H,9,10);1H4;1H.
What are the key properties of 1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride?
1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride has a molecular weight of 1333.99 g/mol, XLogP of 15.72, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminocyclobutyl)-N-cyclohexyl-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-N-methylbenzimidazole-5-carboxamide;tert-butyl N-[3-[5-[cyclohexyl(methyl)carbamoyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride is sourced from PubChem (CID 158552065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).