2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone

C23H22ClF3N4O4 — CID 143610669

About 2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone

2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone (PubChem CID 143610669) has the molecular formula C23H22ClF3N4O4 and a molecular weight of 510.90 g/mol. Its IUPAC name is 2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone.

Molecular Properties

• Compound Name: 2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone
• PubChem CID: 143610669
• Molecular Formula: C23H22ClF3N4O4
• Molecular Weight: 510.90 g/mol
• Exact Mass: 510.13
• IUPAC Name: 2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone
• SMILES: CCO.Cc1ccc(O)c(Cl)c1.O=C(c1ncc(C(F)(F)F)cc1NO)c1ccnc2[nH]ccc12
• InChI: InChI=1S/C14H9F3N4O2.C7H7ClO.C2H6O/c15-14(16,17)7-5-10(21-23)11(20-6-7)12(22)8-1-3-18-13-9(8)2-4-19-13;1-5-2-3-7(9)6(8)4-5;1-2-3/h1-6,21,23H,(H,18,19);2-4,9H,1H3;3H,2H2,1H3
• InChIKey: GFXBDZDMELIBME-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 131.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.90
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	5
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 2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone?

The IUPAC name of 2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone (CID 143610669) is 2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone.

What is the SMILES notation for 2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone?

The canonical SMILES for 2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone is CCO.Cc1ccc(O)c(Cl)c1.O=C(c1ncc(C(F)(F)F)cc1NO)c1ccnc2[nH]ccc12.

What is the InChIKey of 2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone?

The InChIKey is GFXBDZDMELIBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2.C7H7ClO.C2H6O/c15-14(16,17)7-5-10(21-23)11(20-6-7)12(22)8-1-3-18-13-9(8)2-4-19-13;1-5-2-3-7(9)6(8)4-5;1-2-3/h1-6,21,23H,(H,18,19);2-4,9H,1H3;3H,2H2,1H3.

What are the key properties of 2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone?

2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone has a molecular weight of 510.90 g/mol, XLogP of 5.36, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-methylphenol;ethanol;[3-(hydroxyamino)-5-(trifluoromethyl)-2-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone is sourced from PubChem (CID 143610669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).