4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide

C30H31F3N6OS — CID 155517824

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 155517824) has the molecular formula C30H31F3N6OS and a molecular weight of 580.68 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155517824
• Molecular Formula: C30H31F3N6OS
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.22
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(Cc2ccc(C(=O)NCCSc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H31F3N6OS/c1-38-13-15-39(16-14-38)20-22-6-5-21(18-26(22)30(31,32)33)29(40)35-12-17-41-24-8-9-25-27(36-37-28(25)19-24)10-7-23-4-2-3-11-34-23/h2-11,18-19H,12-17,20H2,1H3,(H,35,40)(H,36,37)/b10-7+
• InChIKey: QUXOZLJIGJTPHD-JXMROGBWSA-N
• XLogP: 5.42
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide (CID 155517824) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)NCCSc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is QUXOZLJIGJTPHD-JXMROGBWSA-N. The full InChI is InChI=1S/C30H31F3N6OS/c1-38-13-15-39(16-14-38)20-22-6-5-21(18-26(22)30(31,32)33)29(40)35-12-17-41-24-8-9-25-27(36-37-28(25)19-24)10-7-23-4-2-3-11-34-23/h2-11,18-19H,12-17,20H2,1H3,(H,35,40)(H,36,37)/b10-7+.

What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide?

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 580.68 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155517824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).