3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide

C28H30F3N8O2+ — CID 20597338

About 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide

3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide (PubChem CID 20597338) has the molecular formula C28H30F3N8O2+ and a molecular weight of 567.60 g/mol. Its IUPAC name is 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide
• PubChem CID: 20597338
• Molecular Formula: C28H30F3N8O2+
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.24
• IUPAC Name: 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide
• SMILES: COc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4cc[n+](N5CCNCC5)c(C(F)(F)F)c4)c3)[nH]n2)cn1
• InChI: InChI=1S/C28H29F3N8O2/c1-41-26-8-7-23(18-33-26)34-25-17-22(36-37-25)6-5-19-3-2-4-20(15-19)27(40)35-21-9-12-39(24(16-21)28(29,30)31)38-13-10-32-11-14-38/h2-4,7-9,12,15-18,32H,5-6,10-11,13-14H2,1H3,(H2,34,36,37)/p+1
• InChIKey: JJXGJSRCXDAUCA-UHFFFAOYSA-O
• XLogP: 3.44
• TPSA: 111.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide?

The IUPAC name of 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide (CID 20597338) is 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide.

What is the SMILES notation for 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide?

The canonical SMILES for 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide is COc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4cc[n+](N5CCNCC5)c(C(F)(F)F)c4)c3)[nH]n2)cn1.

What is the InChIKey of 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide?

The InChIKey is JJXGJSRCXDAUCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29F3N8O2/c1-41-26-8-7-23(18-33-26)34-25-17-22(36-37-25)6-5-19-3-2-4-20(15-19)27(40)35-21-9-12-39(24(16-21)28(29,30)31)38-13-10-32-11-14-38/h2-4,7-9,12,15-18,32H,5-6,10-11,13-14H2,1H3,(H2,34,36,37)/p+1.

What are the key properties of 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide?

3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide has a molecular weight of 567.60 g/mol, XLogP of 3.44, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[1-piperazin-1-yl-2-(trifluoromethyl)pyridin-1-ium-4-yl]benzamide is sourced from PubChem (CID 20597338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).