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

C19H13Br3ClN5O4 — CID 59286947

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

methyl N-[[3,5-dibromo-2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]benzoyl]amino]carbamate (PubChem CID 59286947) has the molecular formula C19H13Br3ClN5O4 and a molecular weight of 650.51 g/mol. Its IUPAC name is methyl N-[[3,5-dibromo-2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]benzoyl]amino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3,5-dibromo-2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]benzoyl]amino]carbamate
• PubChem CID: 59286947
• Molecular Formula: C19H13Br3ClN5O4
• Molecular Weight: 650.51 g/mol
• Exact Mass: 646.82
• IUPAC Name: methyl N-[[3,5-dibromo-2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]benzoyl]amino]carbamate
• SMILES: COC(=O)NNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)cn1-c1ncccc1Cl
• InChI: InChI=1S/C19H13Br3ClN5O4/c1-32-19(31)27-26-17(29)11-5-9(20)6-12(22)15(11)25-18(30)14-7-10(21)8-28(14)16-13(23)3-2-4-24-16/h2-8H,1H3,(H,25,30)(H,26,29)(H,27,31)
• InChIKey: OUZKZTAYSILIBG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[3,5-dibromo-2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]benzoyl]amino]carbamate?

The IUPAC name of methyl N-[[3,5-dibromo-2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]benzoyl]amino]carbamate (CID 59286947) is methyl N-[[3,5-dibromo-2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]benzoyl]amino]carbamate.

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

The canonical SMILES for methyl N-[[3,5-dibromo-2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]benzoyl]amino]carbamate is COC(=O)NNC(=O)c1cc(Br)cc(Br)c1NC(=O)c1cc(Br)cn1-c1ncccc1Cl.

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

The InChIKey is OUZKZTAYSILIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br3ClN5O4/c1-32-19(31)27-26-17(29)11-5-9(20)6-12(22)15(11)25-18(30)14-7-10(21)8-28(14)16-13(23)3-2-4-24-16/h2-8H,1H3,(H,25,30)(H,26,29)(H,27,31).

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

methyl N-[[3,5-dibromo-2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]benzoyl]amino]carbamate has a molecular weight of 650.51 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3,5-dibromo-2-[[4-bromo-1-(3-chloro-2-pyridinyl)pyrrole-2-carbonyl]amino]benzoyl]amino]carbamate is sourced from PubChem (CID 59286947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).