methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate

C29H22ClN5O3 — CID 66629833

About methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate

methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate (PubChem CID 66629833) has the molecular formula C29H22ClN5O3 and a molecular weight of 523.98 g/mol. Its IUPAC name is methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate.

Molecular Properties

• Compound Name: methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate
• PubChem CID: 66629833
• Molecular Formula: C29H22ClN5O3
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.14
• IUPAC Name: methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate
• SMILES: COC(=O)c1cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)ccc1-n1nncc1-c1ccccc1
• InChI: InChI=1S/C29H22ClN5O3/c1-34(22-11-9-21(30)10-12-22)23-13-14-25(31-17-23)28(36)20-8-15-26(24(16-20)29(37)38-2)35-27(18-32-33-35)19-6-4-3-5-7-19/h3-18H,1-2H3
• InChIKey: MYGLCFRKUNPSMP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 90.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate?

The IUPAC name of methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate (CID 66629833) is methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate.

What is the SMILES notation for methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate?

The canonical SMILES for methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate is COC(=O)c1cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)ccc1-n1nncc1-c1ccccc1.

What is the InChIKey of methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate?

The InChIKey is MYGLCFRKUNPSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O3/c1-34(22-11-9-21(30)10-12-22)23-13-14-25(31-17-23)28(36)20-8-15-26(24(16-20)29(37)38-2)35-27(18-32-33-35)19-6-4-3-5-7-19/h3-18H,1-2H3.

What are the key properties of methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate?

methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate has a molecular weight of 523.98 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(5-phenyltriazol-1-yl)benzoate is sourced from PubChem (CID 66629833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).