methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate

C22H14Br3ClN6O4 — CID 59286790

About methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate

methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate (PubChem CID 59286790) has the molecular formula C22H14Br3ClN6O4 and a molecular weight of 701.56 g/mol. Its IUPAC name is methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate
• PubChem CID: 59286790
• Molecular Formula: C22H14Br3ClN6O4
• Molecular Weight: 701.56 g/mol
• Exact Mass: 697.83
• IUPAC Name: methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate
• SMILES: COC(=O)NNC(=O)c1cc2cc(Br)ccc2c(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C22H14Br3ClN6O4/c1-36-22(35)30-29-20(33)13-8-10-7-11(23)4-5-12(10)17(25)18(13)28-21(34)15-9-16(24)31-32(15)19-14(26)3-2-6-27-19/h2-9H,1H3,(H,28,34)(H,29,33)(H,30,35)
• InChIKey: DAGJDEBWAWFFOW-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.56
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
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-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate?

The IUPAC name of methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate (CID 59286790) is methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate.

What is the SMILES notation for methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate?

The canonical SMILES for methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate is COC(=O)NNC(=O)c1cc2cc(Br)ccc2c(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate?

The InChIKey is DAGJDEBWAWFFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br3ClN6O4/c1-36-22(35)30-29-20(33)13-8-10-7-11(23)4-5-12(10)17(25)18(13)28-21(34)15-9-16(24)31-32(15)19-14(26)3-2-6-27-19/h2-9H,1H3,(H,28,34)(H,29,33)(H,30,35).

What are the key properties of methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate?

methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate has a molecular weight of 701.56 g/mol, XLogP of 5.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[4,7-dibromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate is sourced from PubChem (CID 59286790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).