N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C27H29F3N8O — CID 167147884

About N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167147884) has the molecular formula C27H29F3N8O and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 167147884
• Molecular Formula: C27H29F3N8O
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.24
• IUPAC Name: N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: [H]/N=N/C(=C\N(C)c1cc(NC(=O)c2cc(C(F)(F)F)ccn2)ccc1C)c1cncc(N2CCN(C)CC2)c1
• InChI: InChI=1S/C27H29F3N8O/c1-18-4-5-21(34-26(39)23-13-20(6-7-33-23)27(28,29)30)14-25(18)37(3)17-24(35-31)19-12-22(16-32-15-19)38-10-8-36(2)9-11-38/h4-7,12-17,31H,8-11H2,1-3H3,(H,34,39)/b24-17-,35-31+
• InChIKey: VVYCRWMIXSJGJI-BEPUSZTJSA-N
• XLogP: 5.27
• TPSA: 100.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 167147884) is N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is [H]/N=N/C(=C\N(C)c1cc(NC(=O)c2cc(C(F)(F)F)ccn2)ccc1C)c1cncc(N2CCN(C)CC2)c1.

What is the InChIKey of N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is VVYCRWMIXSJGJI-BEPUSZTJSA-N. The full InChI is InChI=1S/C27H29F3N8O/c1-18-4-5-21(34-26(39)23-13-20(6-7-33-23)27(28,29)30)14-25(18)37(3)17-24(35-31)19-12-22(16-32-15-19)38-10-8-36(2)9-11-38/h4-7,12-17,31H,8-11H2,1-3H3,(H,34,39)/b24-17-,35-31+.

What are the key properties of N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(Z)-2-diazenyl-2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-methylamino]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167147884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).