[2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C22H22BrClFN7O5 — CID 154649937

About [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 154649937) has the molecular formula C22H22BrClFN7O5 and a molecular weight of 598.82 g/mol. Its IUPAC name is [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

• Compound Name: [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
• PubChem CID: 154649937
• Molecular Formula: C22H22BrClFN7O5
• Molecular Weight: 598.82 g/mol
• Exact Mass: 597.05
• IUPAC Name: [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
• SMILES: CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(F)cc2Cl)n1
• InChI: InChI=1S/C22H22BrClFN7O5/c1-12(32-29-18(19(23)30-32)21(34)28-16-7-6-14(25)9-15(16)24)37-22(35)31(3)20-13(5-4-8-27-20)11-36-17(33)10-26-2/h4-9,12,26H,10-11H2,1-3H3,(H,28,34)
• InChIKey: JMHFNONNLFCYCC-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 140.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.82
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The IUPAC name of [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 154649937) is [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

What is the SMILES notation for [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The canonical SMILES for [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)n1nc(Br)c(C(=O)Nc2ccc(F)cc2Cl)n1.

What is the InChIKey of [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

The InChIKey is JMHFNONNLFCYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClFN7O5/c1-12(32-29-18(19(23)30-32)21(34)28-16-7-6-14(25)9-15(16)24)37-22(35)31(3)20-13(5-4-8-27-20)11-36-17(33)10-26-2/h4-9,12,26H,10-11H2,1-3H3,(H,28,34).

What are the key properties of [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?

[2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 598.82 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[4-bromo-5-[(2-chloro-4-fluorophenyl)carbamoyl]triazol-2-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 154649937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).