bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane

C70H79Br3Cl2FN21O15 — CID 158784017

IUPACbis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane
SMILESC.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(C)cc2F)n1
InChIInChI=1S/2C23H25BrClN7O5.C23H25BrFN7O5.CH4/c3*1-13-7-8-17(16(25)10-13)28-22(34)19-20(24)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3;/h3*5-10,14,26H,11-12H2,1-4H3,(H,28,34);1H4
InChIKeyIRLGOIGKPOYUKR-UHFFFAOYSA-N
MW1784.15 g/mol
LogP11.23
Rot. Bonds27

About bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane

bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane (PubChem CID 158784017) has the molecular formula C70H79Br3Cl2FN21O15 and a molecular weight of 1784.15 g/mol. Its IUPAC name is bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane.

Molecular Properties

Compound Namebis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane
PubChem CID158784017
Molecular FormulaC70H79Br3Cl2FN21O15
Molecular Weight1784.15 g/mol
Exact Mass1779.30
IUPAC Namebis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane
SMILESC.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(C)cc2F)n1
InChIInChI=1S/2C23H25BrClN7O5.C23H25BrFN7O5.CH4/c3*1-13-7-8-17(16(25)10-13)28-22(34)19-20(24)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3;/h3*5-10,14,26H,11-12H2,1-4H3,(H,28,34);1H4
InChIKeyIRLGOIGKPOYUKR-UHFFFAOYSA-N
XLogP11.23
TPSA421.71 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001784.15
LogP ≤ 511.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane with MolForge

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Related Compounds

[2-[[4-Bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 154649918
[2-[1-[4-Bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 154649937
[2-[1-[4-Chloro-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 154650021
[2-[1-[4-[(2-Chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 158520438
[2-[[4-[(2-Chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 158820690
[2-[1-[4-Bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 154649867
[2-[[4-Bromo-5-[(2,4-dichlorophenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 154650007
[2-[1-[4-Bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4,5-dichloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 157130264
Bis([2-[1-[4-bromo-5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);bis([2-[1-[4,5-dichloro-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate)
CID 157407797
[2-[[5-Chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 158159740
[2-[1-[4-[(2-Chloro-4-methylphenyl)carbamoyl]-5-fluorotriazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-fluoro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;[2-[1-[4-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 158520434
[2-[1-[4-[(2-Chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 158520437

Frequently Asked Questions

What is the IUPAC name of bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane?
The IUPAC name of bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane (CID 158784017) is bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane.
What is the SMILES notation for bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane?
The canonical SMILES for bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane is C.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(C)cc2Cl)n1.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(C)cc2F)n1.
What is the InChIKey of bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane?
The InChIKey is IRLGOIGKPOYUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25BrClN7O5.C23H25BrFN7O5.CH4/c3*1-13-7-8-17(16(25)10-13)28-22(34)19-20(24)30-32(29-19)14(2)37-23(35)31(4)21-15(6-5-9-27-21)12-36-18(33)11-26-3;/h3*5-10,14,26H,11-12H2,1-4H3,(H,28,34);1H4.
What are the key properties of bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane?
bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane has a molecular weight of 1784.15 g/mol, XLogP of 11.23, 27 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[1-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane is sourced from PubChem (CID 158784017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).