[[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate

C22H14ClF3N4O4 — CID 143610719

About [[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate

[[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate (PubChem CID 143610719) has the molecular formula C22H14ClF3N4O4 and a molecular weight of 490.83 g/mol. Its IUPAC name is [[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate.

Molecular Properties

• Compound Name: [[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate
• PubChem CID: 143610719
• Molecular Formula: C22H14ClF3N4O4
• Molecular Weight: 490.83 g/mol
• Exact Mass: 490.07
• IUPAC Name: [[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate
• SMILES: Cc1ccc(C(=O)OONc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)cc1C(F)(F)F
• InChI: InChI=1S/C22H14ClF3N4O4/c1-11-2-3-12(8-16(11)22(24,25)26)21(32)33-34-30-17-9-13(23)10-29-18(17)19(31)14-4-6-27-20-15(14)5-7-28-20/h2-10,30H,1H3,(H,27,28)
• InChIKey: PMKQPFKHZSSHNM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.83
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate?

The IUPAC name of [[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate (CID 143610719) is [[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate.

What is the SMILES notation for [[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate?

The canonical SMILES for [[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate is Cc1ccc(C(=O)OONc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)cc1C(F)(F)F.

What is the InChIKey of [[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate?

The InChIKey is PMKQPFKHZSSHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O4/c1-11-2-3-12(8-16(11)22(24,25)26)21(32)33-34-30-17-9-13(23)10-29-18(17)19(31)14-4-6-27-20-15(14)5-7-28-20/h2-10,30H,1H3,(H,27,28).

What are the key properties of [[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate?

[[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate has a molecular weight of 490.83 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]amino] 4-methyl-3-(trifluoromethyl)benzenecarboperoxoate is sourced from PubChem (CID 143610719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).