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

C61H71ClF6N10O8S3 — CID 158866248

IUPACN-[1-(3-aminocyclobutyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride
SMILESCN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(N)C1.CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(NC(=O)OC(C)(C)C)C1.Cl.O=C(O)c1ccc(C(F)F)s1
InChIInChI=1S/C30H37F2N5O4S.C25H29F2N5O2S.C6H4F2O2S.ClH/c1-30(2,3)41-29(40)33-18-14-20(15-18)37-22-11-10-19(36(4)27(39)17-8-6-5-7-9-17)16-21(22)34-28(37)35-26(38)24-13-12-23(42-24)25(31)32;1-31(24(34)14-5-3-2-4-6-14)16-7-8-19-18(13-16)29-25(32(19)17-11-15(28)12-17)30-23(33)21-10-9-20(35-21)22(26)27;7-5(8)3-1-2-4(11-3)6(9)10;/h10-13,16-18,20,25H,5-9,14-15H2,1-4H3,(H,33,40)(H,34,35,38);7-10,13-15,17,22H,2-6,11-12,28H2,1H3,(H,29,30,33);1-2,5H,(H,9,10);1H
InChIKeySNIYDQOPXCCKDS-UHFFFAOYSA-N
MW1317.94 g/mol
LogP15.36
Rot. Bonds15

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

N-[1-(3-aminocyclobutyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride (PubChem CID 158866248) has the molecular formula C61H71ClF6N10O8S3 and a molecular weight of 1317.94 g/mol. Its IUPAC name is N-[1-(3-aminocyclobutyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-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-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride
PubChem CID158866248
Molecular FormulaC61H71ClF6N10O8S3
Molecular Weight1317.94 g/mol
Exact Mass1316.42
IUPAC NameN-[1-(3-aminocyclobutyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride
SMILESCN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(N)C1.CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(NC(=O)OC(C)(C)C)C1.Cl.O=C(O)c1ccc(C(F)F)s1
InChIInChI=1S/C30H37F2N5O4S.C25H29F2N5O2S.C6H4F2O2S.ClH/c1-30(2,3)41-29(40)33-18-14-20(15-18)37-22-11-10-19(36(4)27(39)17-8-6-5-7-9-17)16-21(22)34-28(37)35-26(38)24-13-12-23(42-24)25(31)32;1-31(24(34)14-5-3-2-4-6-14)16-7-8-19-18(13-16)29-25(32(19)17-11-15(28)12-17)30-23(33)21-10-9-20(35-21)22(26)27;7-5(8)3-1-2-4(11-3)6(9)10;/h10-13,16-18,20,25H,5-9,14-15H2,1-4H3,(H,33,40)(H,34,35,38);7-10,13-15,17,22H,2-6,11-12,28H2,1H3,(H,29,30,33);1-2,5H,(H,9,10);1H
InChIKeySNIYDQOPXCCKDS-UHFFFAOYSA-N
XLogP15.36
TPSA236.11 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.94
LogP ≤ 515.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate
CID 126737304
tert-butyl N-[3-[5-(cyclohexanecarbonylamino)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate
CID 126737597
N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 157156683
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
5-[[5-[Benzoyl(methyl)amino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid
CID 58742893
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
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
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;methane;hydrochloride
CID 157903552
Sodium;tert-butyl 2-[2-[(5-methoxycarbonylthiophene-2-carbonyl)amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-methoxycarbonylthiophene-2-carboxylic acid;5-[[1-[6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octan-2-yl]benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylic acid;hydroxide
CID 158025235
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid
CID 158041932
benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(3-methylphenyl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid
CID 158313541
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminocyclobutyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-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-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride (CID 158866248) is N-[1-(3-aminocyclobutyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-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-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-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-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride is CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(N)C1.CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC(NC(=O)OC(C)(C)C)C1.Cl.O=C(O)c1ccc(C(F)F)s1.
What is the InChIKey of N-[1-(3-aminocyclobutyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride?
The InChIKey is SNIYDQOPXCCKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O4S.C25H29F2N5O2S.C6H4F2O2S.ClH/c1-30(2,3)41-29(40)33-18-14-20(15-18)37-22-11-10-19(36(4)27(39)17-8-6-5-7-9-17)16-21(22)34-28(37)35-26(38)24-13-12-23(42-24)25(31)32;1-31(24(34)14-5-3-2-4-6-14)16-7-8-19-18(13-16)29-25(32(19)17-11-15(28)12-17)30-23(33)21-10-9-20(35-21)22(26)27;7-5(8)3-1-2-4(11-3)6(9)10;/h10-13,16-18,20,25H,5-9,14-15H2,1-4H3,(H,33,40)(H,34,35,38);7-10,13-15,17,22H,2-6,11-12,28H2,1H3,(H,29,30,33);1-2,5H,(H,9,10);1H.
What are the key properties of N-[1-(3-aminocyclobutyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride?
N-[1-(3-aminocyclobutyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 1317.94 g/mol, XLogP of 15.36, 15 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-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 158866248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).