methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate

C25H25BrCl2N6O4 — CID 59201878

About methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate

methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate (PubChem CID 59201878) has the molecular formula C25H25BrCl2N6O4 and a molecular weight of 624.32 g/mol. Its IUPAC name is methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate
• PubChem CID: 59201878
• Molecular Formula: C25H25BrCl2N6O4
• Molecular Weight: 624.32 g/mol
• Exact Mass: 622.05
• IUPAC Name: methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate
• SMILES: COC(=O)N(NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C1CCCCC1
• InChI: InChI=1S/C25H25BrCl2N6O4/c1-14-11-15(27)12-17(23(35)32-33(25(37)38-2)16-7-4-3-5-8-16)21(14)30-24(36)19-13-20(26)31-34(19)22-18(28)9-6-10-29-22/h6,9-13,16H,3-5,7-8H2,1-2H3,(H,30,36)(H,32,35)
• InChIKey: GBMLZZJROYMPOW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.32
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate?

The IUPAC name of methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate (CID 59201878) is methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate.

What is the SMILES notation for methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate?

The canonical SMILES for methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate is COC(=O)N(NC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C1CCCCC1.

What is the InChIKey of methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate?

The InChIKey is GBMLZZJROYMPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrCl2N6O4/c1-14-11-15(27)12-17(23(35)32-33(25(37)38-2)16-7-4-3-5-8-16)21(14)30-24(36)19-13-20(26)31-34(19)22-18(28)9-6-10-29-22/h6,9-13,16H,3-5,7-8H2,1-2H3,(H,30,36)(H,32,35).

What are the key properties of methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate?

methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate has a molecular weight of 624.32 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate is sourced from PubChem (CID 59201878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).