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

C73H79Br6Cl2FN18O15 — CID 159105110

IUPACbis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane
SMILESC.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2Cl)c(Br)c1Br.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2Cl)c(Br)c1Br.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2F)c(Br)c1Br
InChIInChI=1S/2C24H25Br2ClN6O5.C24H25Br2FN6O5.CH4/c3*1-13-7-8-17(16(27)10-13)30-23(35)20-19(25)21(26)33(31-20)14(2)38-24(36)32(4)22-15(6-5-9-29-22)12-37-18(34)11-28-3;/h3*5-10,14,28H,11-12H2,1-4H3,(H,30,35);1H4
InChIKeyKDTZOLRHHFSFMA-UHFFFAOYSA-N
MW2017.87 g/mol
LogP15.34
Rot. Bonds27

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

bis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane (PubChem CID 159105110) has the molecular formula C73H79Br6Cl2FN18O15 and a molecular weight of 2017.87 g/mol. Its IUPAC name is bis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane.

Molecular Properties

Compound Namebis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane
PubChem CID159105110
Molecular FormulaC73H79Br6Cl2FN18O15
Molecular Weight2017.87 g/mol
Exact Mass2010.04
IUPAC Namebis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane
SMILESC.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2Cl)c(Br)c1Br.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2Cl)c(Br)c1Br.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2F)c(Br)c1Br
InChIInChI=1S/2C24H25Br2ClN6O5.C24H25Br2FN6O5.CH4/c3*1-13-7-8-17(16(27)10-13)30-23(35)20-19(25)21(26)33(31-20)14(2)38-24(36)32(4)22-15(6-5-9-29-22)12-37-18(34)11-28-3;/h3*5-10,14,28H,11-12H2,1-4H3,(H,30,35);1H4
InChIKeyKDTZOLRHHFSFMA-UHFFFAOYSA-N
XLogP15.34
TPSA383.04 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002017.87
LogP ≤ 515.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[[4-Bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 154649853
[2-[1-[4-Bromo-5-chloro-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 154649854
[2-[[4,5-Dibromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 154649946
[2-[1-[4-Bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 154649951
[2-[1-[4,5-Dibromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 154649975
[2-[[5-Bromo-3-[(2-chloro-4-fluorophenyl)carbamoyl]-4-iodopyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 155009522
[2-[1-[3-[(2-Chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 157130265
[2-[1-[5-Chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 157130267
[2-[1-[4-Bromo-5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 157130268
[2-[[3-[(2-Chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 158159741
[2-[[5-Chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 158159744
[2-[1-[4,5-Dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 159105111

Frequently Asked Questions

What is the IUPAC name of bis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane?
The IUPAC name of bis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane (CID 159105110) is bis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane.
What is the SMILES notation for bis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane?
The canonical SMILES for bis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane is C.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2Cl)c(Br)c1Br.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2Cl)c(Br)c1Br.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(C(=O)Nc2ccc(C)cc2F)c(Br)c1Br.
What is the InChIKey of bis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane?
The InChIKey is KDTZOLRHHFSFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25Br2ClN6O5.C24H25Br2FN6O5.CH4/c3*1-13-7-8-17(16(27)10-13)30-23(35)20-19(25)21(26)33(31-20)14(2)38-24(36)32(4)22-15(6-5-9-29-22)12-37-18(34)11-28-3;/h3*5-10,14,28H,11-12H2,1-4H3,(H,30,35);1H4.
What are the key properties of bis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane?
bis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane has a molecular weight of 2017.87 g/mol, XLogP of 15.34, 27 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[1-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate);[2-[1-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate;methane is sourced from PubChem (CID 159105110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).