[3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate

C35H43ClF5N8O5+ — CID 164860165

IUPAC[3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate
SMILESCN(C)c1nc(F)c(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CC(C[N+](C)(C)C)C5)CC4)c(Cl)c3)n2C)cc1F.COC(=O)C(F)(F)F
InChIInChI=1S/C32H39ClF2N8O3.C3H3F3O2/c1-39(2)28-25(34)16-23(27(35)38-28)26-17-36-29(40(26)3)30(44)37-21-7-8-22(24(33)15-21)32(46)42-11-9-41(10-12-42)31(45)20-13-19(14-20)18-43(4,5)6;1-8-2(7)3(4,5)6/h7-8,15-17,19-20H,9-14,18H2,1-6H3;1H3/p+1
InChIKeyLYSCSRPGBKFBBW-UHFFFAOYSA-O
MW786.22 g/mol
LogP4.47
Rot. Bonds8

About [3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate

[3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate (PubChem CID 164860165) has the molecular formula C35H43ClF5N8O5+ and a molecular weight of 786.22 g/mol. Its IUPAC name is [3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate
PubChem CID164860165
Molecular FormulaC35H43ClF5N8O5+
Molecular Weight786.22 g/mol
Exact Mass785.30
IUPAC Name[3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate
SMILESCN(C)c1nc(F)c(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CC(C[N+](C)(C)C)C5)CC4)c(Cl)c3)n2C)cc1F.COC(=O)C(F)(F)F
InChIInChI=1S/C32H39ClF2N8O3.C3H3F3O2/c1-39(2)28-25(34)16-23(27(35)38-28)26-17-36-29(40(26)3)30(44)37-21-7-8-22(24(33)15-21)32(46)42-11-9-41(10-12-42)31(45)20-13-19(14-20)18-43(4,5)6;1-8-2(7)3(4,5)6/h7-8,15-17,19-20H,9-14,18H2,1-6H3;1H3/p+1
InChIKeyLYSCSRPGBKFBBW-UHFFFAOYSA-O
XLogP4.47
TPSA129.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.22
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate with MolForge

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Related Compounds

tert-butyl 3-[[1-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 164860096
N-[4-[4-[3-(aminomethyl)cyclobutanecarbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807731
N-[3-chloro-4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]phenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
CID 156807436
[2-[4-[4-[2-chloro-4-[[5-[4-(difluoromethoxy)-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-oxoethyl]-trimethylazanium
CID 166463541
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide
CID 156807852
N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 156807780
N-[3-chloro-4-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]phenyl]-5-[4-(difluoromethoxy)-2-fluorophenyl]-1-methylimidazole-2-carboxamide
CID 156807652
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-(cyclobutylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
CID 155098902
5-[2-chloro-3-fluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
CID 166474162
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 162739569
5-[1-(5-amino-6-fluoro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
CID 162739501
[2-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium
CID 170158476

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate?
The IUPAC name of [3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate (CID 164860165) is [3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate is CN(C)c1nc(F)c(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CC(C[N+](C)(C)C)C5)CC4)c(Cl)c3)n2C)cc1F.COC(=O)C(F)(F)F.
What is the InChIKey of [3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate?
The InChIKey is LYSCSRPGBKFBBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H39ClF2N8O3.C3H3F3O2/c1-39(2)28-25(34)16-23(27(35)38-28)26-17-36-29(40(26)3)30(44)37-21-7-8-22(24(33)15-21)32(46)42-11-9-41(10-12-42)31(45)20-13-19(14-20)18-43(4,5)6;1-8-2(7)3(4,5)6/h7-8,15-17,19-20H,9-14,18H2,1-6H3;1H3/p+1.
What are the key properties of [3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate?
[3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate has a molecular weight of 786.22 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-chloro-4-[[5-[6-(dimethylamino)-2,5-difluoro-3-pyridinyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]cyclobutyl]methyl-trimethylazanium;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 164860165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).