N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C28H28F3N5O2S2 — CID 170584631

About N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 170584631) has the molecular formula C28H28F3N5O2S2 and a molecular weight of 587.69 g/mol. Its IUPAC name is N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 170584631
• Molecular Formula: C28H28F3N5O2S2
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.16
• IUPAC Name: N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CCc1ccc(SNC(=O)c2ccc(N3CCN(C)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1SC(F)(F)F
• InChI: InChI=1S/C28H28F3N5O2S2/c1-3-18-4-6-22(16-25(18)39-28(29,30)31)40-34-27(37)23-7-5-20(36-12-10-35(2)11-13-36)15-24(23)38-21-14-19-8-9-32-26(19)33-17-21/h4-9,14-17H,3,10-13H2,1-2H3,(H,32,33)(H,34,37)
• InChIKey: MJYRSVKBLUYVPU-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 170584631) is N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CCc1ccc(SNC(=O)c2ccc(N3CCN(C)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1SC(F)(F)F.

What is the InChIKey of N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is MJYRSVKBLUYVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2S2/c1-3-18-4-6-22(16-25(18)39-28(29,30)31)40-34-27(37)23-7-5-20(36-12-10-35(2)11-13-36)15-24(23)38-21-14-19-8-9-32-26(19)33-17-21/h4-9,14-17H,3,10-13H2,1-2H3,(H,32,33)(H,34,37).

What are the key properties of N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 587.69 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-ethyl-3-(trifluoromethylsulfanyl)phenyl]sulfanyl-4-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 170584631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).