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

C22H15Br2ClN6O4 — CID 59286816

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

methyl N-[[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate (PubChem CID 59286816) has the molecular formula C22H15Br2ClN6O4 and a molecular weight of 622.66 g/mol. Its IUPAC name is methyl N-[[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate
• PubChem CID: 59286816
• Molecular Formula: C22H15Br2ClN6O4
• Molecular Weight: 622.66 g/mol
• Exact Mass: 619.92
• IUPAC Name: methyl N-[[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate
• SMILES: COC(=O)NNC(=O)c1cc2ccccc2c(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C22H15Br2ClN6O4/c1-35-22(34)29-28-20(32)13-9-11-5-2-3-6-12(11)17(24)18(13)27-21(33)15-10-16(23)30-31(15)19-14(25)7-4-8-26-19/h2-10H,1H3,(H,27,33)(H,28,32)(H,29,34)
• InChIKey: DTTGZKNUKKAKCP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.66
LogP ≤ 5	4.85
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-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate?

The IUPAC name of methyl N-[[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate (CID 59286816) is methyl N-[[4-bromo-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-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate?

The canonical SMILES for methyl N-[[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate is COC(=O)NNC(=O)c1cc2ccccc2c(Br)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

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

The InChIKey is DTTGZKNUKKAKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Br2ClN6O4/c1-35-22(34)29-28-20(32)13-9-11-5-2-3-6-12(11)17(24)18(13)27-21(33)15-10-16(23)30-31(15)19-14(25)7-4-8-26-19/h2-10H,1H3,(H,27,33)(H,28,32)(H,29,34).

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

methyl N-[[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate has a molecular weight of 622.66 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[4-bromo-3-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]naphthalene-2-carbonyl]amino]carbamate is sourced from PubChem (CID 59286816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).