methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate

C28H28Cl2N8O4 — CID 58477723

About methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate

methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate (PubChem CID 58477723) has the molecular formula C28H28Cl2N8O4 and a molecular weight of 611.49 g/mol. Its IUPAC name is methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate
• PubChem CID: 58477723
• Molecular Formula: C28H28Cl2N8O4
• Molecular Weight: 611.49 g/mol
• Exact Mass: 610.16
• IUPAC Name: methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate
• SMILES: COC(=O)N(C)N(C)C(=O)c1cc(Cl)cc(C)c1CC(=O)c1cc(Cn2cc(C3CC3)nn2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C28H28Cl2N8O4/c1-16-10-18(29)11-21(27(40)35(2)36(3)28(41)42-4)20(16)13-25(39)24-12-19(14-37-15-23(32-34-37)17-7-8-17)33-38(24)26-22(30)6-5-9-31-26/h5-6,9-12,15,17H,7-8,13-14H2,1-4H3
• InChIKey: CQRLWZKZFBHJBO-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 128.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.49
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate?

The IUPAC name of methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate (CID 58477723) is methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate.

What is the SMILES notation for methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate?

The canonical SMILES for methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate is COC(=O)N(C)N(C)C(=O)c1cc(Cl)cc(C)c1CC(=O)c1cc(Cn2cc(C3CC3)nn2)nn1-c1ncccc1Cl.

What is the InChIKey of methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate?

The InChIKey is CQRLWZKZFBHJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N8O4/c1-16-10-18(29)11-21(27(40)35(2)36(3)28(41)42-4)20(16)13-25(39)24-12-19(14-37-15-23(32-34-37)17-7-8-17)33-38(24)26-22(30)6-5-9-31-26/h5-6,9-12,15,17H,7-8,13-14H2,1-4H3.

What are the key properties of methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate?

methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate has a molecular weight of 611.49 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazol-5-yl]-2-oxoethyl]-3-methylbenzoyl]-methylamino]-N-methylcarbamate is sourced from PubChem (CID 58477723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).