3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

C22H18ClF3N4O — CID 58259433

About 3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine

3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58259433) has the molecular formula C22H18ClF3N4O and a molecular weight of 446.86 g/mol. Its IUPAC name is 3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 58259433
• Molecular Formula: C22H18ClF3N4O
• Molecular Weight: 446.86 g/mol
• Exact Mass: 446.11
• IUPAC Name: 3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1cnc2[nH]cc(Cc3ccc(CCc4cnccc4C(F)(F)F)nc3Cl)c2c1
• InChI: InChI=1S/C22H18ClF3N4O/c1-31-17-9-18-15(11-28-21(18)29-12-17)8-13-2-4-16(30-20(13)23)5-3-14-10-27-7-6-19(14)22(24,25)26/h2,4,6-7,9-12H,3,5,8H2,1H3,(H,28,29)
• InChIKey: DEYZLVPSMLJGCZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.86
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine (CID 58259433) is 3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is COc1cnc2[nH]cc(Cc3ccc(CCc4cnccc4C(F)(F)F)nc3Cl)c2c1.

What is the InChIKey of 3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is DEYZLVPSMLJGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O/c1-31-17-9-18-15(11-28-21(18)29-12-17)8-13-2-4-16(30-20(13)23)5-3-14-10-27-7-6-19(14)22(24,25)26/h2,4,6-7,9-12H,3,5,8H2,1H3,(H,28,29).

What are the key properties of 3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine?

3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 446.86 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58259433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).