5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide

C24H29F3N4O3S — CID 126655729

About 5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide

5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide (PubChem CID 126655729) has the molecular formula C24H29F3N4O3S and a molecular weight of 510.58 g/mol. Its IUPAC name is 5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide
• PubChem CID: 126655729
• Molecular Formula: C24H29F3N4O3S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.19
• IUPAC Name: 5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide
• SMILES: [H]/N=C(C(\C)=C\C(=C)C(/C(C)=C/C=C)c1ccc(C(N)=O)nc1)/C1CCN(S(=O)(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C24H29F3N4O3S/c1-5-6-15(2)21(19-7-8-20(23(29)32)30-14-19)16(3)13-17(4)22(28)18-9-11-31(12-10-18)35(33,34)24(25,26)27/h5-8,13-14,18,21,28H,1,3,9-12H2,2,4H3,(H2,29,32)/b15-6+,17-13+,28-22+
• InChIKey: WGESEBRIAMZNEW-LLGJDYTASA-N
• XLogP: 4.48
• TPSA: 117.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide?

The IUPAC name of 5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide (CID 126655729) is 5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide is [H]/N=C(C(\C)=C\C(=C)C(/C(C)=C/C=C)c1ccc(C(N)=O)nc1)/C1CCN(S(=O)(=O)C(F)(F)F)CC1.

What is the InChIKey of 5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide?

The InChIKey is WGESEBRIAMZNEW-LLGJDYTASA-N. The full InChI is InChI=1S/C24H29F3N4O3S/c1-5-6-15(2)21(19-7-8-20(23(29)32)30-14-19)16(3)13-17(4)22(28)18-9-11-31(12-10-18)35(33,34)24(25,26)27/h5-8,13-14,18,21,28H,1,3,9-12H2,2,4H3,(H2,29,32)/b15-6+,17-13+,28-22+.

What are the key properties of 5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide?

5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide has a molecular weight of 510.58 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E,7E)-9-imino-4,8-dimethyl-6-methylidene-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]nona-1,3,7-trien-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 126655729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).