N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C36H39ClFN7O2 — CID 177382786

About N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide

N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 177382786) has the molecular formula C36H39ClFN7O2 and a molecular weight of 656.21 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• PubChem CID: 177382786
• Molecular Formula: C36H39ClFN7O2
• Molecular Weight: 656.21 g/mol
• Exact Mass: 655.28
• IUPAC Name: N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• SMILES: CN(C)C/C=C\C(=O)Nc1ccc(C(=O)NC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)cc1
• InChI: InChI=1S/C36H39ClFN7O2/c1-45(2)19-5-10-35(46)42-28-13-11-25(12-14-28)36(47)43-29-17-15-27(16-18-29)41-34-21-30(31(37)23-40-34)32-8-4-9-33(44-32)39-22-24-6-3-7-26(38)20-24/h3-14,20-21,23,27,29H,15-19,22H2,1-2H3,(H,39,44)(H,40,41)(H,42,46)(H,43,47)/b10-5-
• InChIKey: DCNDHFXVQIDEQS-YHYXMXQVSA-N
• XLogP: 6.76
• TPSA: 111.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.21
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The IUPAC name of N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 177382786) is N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

What is the SMILES notation for N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The canonical SMILES for N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide is CN(C)C/C=C\C(=O)Nc1ccc(C(=O)NC2CCC(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)CC2)cc1.

What is the InChIKey of N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The InChIKey is DCNDHFXVQIDEQS-YHYXMXQVSA-N. The full InChI is InChI=1S/C36H39ClFN7O2/c1-45(2)19-5-10-35(46)42-28-13-11-25(12-14-28)36(47)43-29-17-15-27(16-18-29)41-34-21-30(31(37)23-40-34)32-8-4-9-33(44-32)39-22-24-6-3-7-26(38)20-24/h3-14,20-21,23,27,29H,15-19,22H2,1-2H3,(H,39,44)(H,40,41)(H,42,46)(H,43,47)/b10-5-.

What are the key properties of N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 656.21 g/mol, XLogP of 6.76, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-4-[[(Z)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 177382786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).