(7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide

C27H36F2N6O — CID 170635223

About (7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide

(7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide (PubChem CID 170635223) has the molecular formula C27H36F2N6O and a molecular weight of 498.62 g/mol. Its IUPAC name is (7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide.

Molecular Properties

• Compound Name: (7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide
• PubChem CID: 170635223
• Molecular Formula: C27H36F2N6O
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.29
• IUPAC Name: (7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide
• SMILES: CCC/C=C/C(=C\C(NC(=O)C1=C(C)\C=N/C(c2cnn(C(F)F)c2)=CC(CC)/N=C\1)=C(C)C)NC
• InChI: InChI=1S/C27H36F2N6O/c1-7-9-10-11-22(30-6)13-24(18(3)4)34-26(36)23-16-31-21(8-2)12-25(32-14-19(23)5)20-15-33-35(17-20)27(28)29/h10-17,21,27,30H,7-9H2,1-6H3,(H,34,36)/b11-10+,22-13+,23-19-,25-12?,31-16-,32-14-
• InChIKey: PGTWFBHAHANYRE-JYSPHTOZSA-N
• XLogP: 5.74
• TPSA: 83.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide?

The IUPAC name of (7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide (CID 170635223) is (7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide.

What is the SMILES notation for (7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide?

The canonical SMILES for (7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide is CCC/C=C/C(=C\C(NC(=O)C1=C(C)\C=N/C(c2cnn(C(F)F)c2)=CC(CC)/N=C\1)=C(C)C)NC.

What is the InChIKey of (7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide?

The InChIKey is PGTWFBHAHANYRE-JYSPHTOZSA-N. The full InChI is InChI=1S/C27H36F2N6O/c1-7-9-10-11-22(30-6)13-24(18(3)4)34-26(36)23-16-31-21(8-2)12-25(32-14-19(23)5)20-15-33-35(17-20)27(28)29/h10-17,21,27,30H,7-9H2,1-6H3,(H,34,36)/b11-10+,22-13+,23-19-,25-12?,31-16-,32-14-.

What are the key properties of (7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide?

(7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide has a molecular weight of 498.62 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-4-[1-(difluoromethyl)pyrazol-4-yl]-2-ethyl-7-methyl-N-[(4E,6E)-2-methyl-5-(methylamino)deca-2,4,6-trien-3-yl]-2H-1,5-diazonine-8-carboxamide is sourced from PubChem (CID 170635223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).