N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide

C23H24F3N5O2 — CID 135254256

About N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide

N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 135254256) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide
• PubChem CID: 135254256
• Molecular Formula: C23H24F3N5O2
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.19
• IUPAC Name: N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide
• SMILES: C=N/C(=C\c1cc(-c2cnn(C)c2)ccc1C)NC(=O)C1CC2(C1)CN(C(=O)C(F)(F)F)C2
• InChI: InChI=1S/C23H24F3N5O2/c1-14-4-5-15(18-10-28-30(3)11-18)6-16(14)7-19(27-2)29-20(32)17-8-22(9-17)12-31(13-22)21(33)23(24,25)26/h4-7,10-11,17H,2,8-9,12-13H2,1,3H3,(H,29,32)/b19-7+
• InChIKey: DTSZGXJNDVWCAC-FBCYGCLPSA-N
• XLogP: 3.31
• TPSA: 79.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide?

The IUPAC name of N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide (CID 135254256) is N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide.

What is the SMILES notation for N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide?

The canonical SMILES for N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide is C=N/C(=C\c1cc(-c2cnn(C)c2)ccc1C)NC(=O)C1CC2(C1)CN(C(=O)C(F)(F)F)C2.

What is the InChIKey of N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide?

The InChIKey is DTSZGXJNDVWCAC-FBCYGCLPSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-14-4-5-15(18-10-28-30(3)11-18)6-16(14)7-19(27-2)29-20(32)17-8-22(9-17)12-31(13-22)21(33)23(24,25)26/h4-7,10-11,17H,2,8-9,12-13H2,1,3H3,(H,29,32)/b19-7+.

What are the key properties of N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide?

N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 459.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-(2,2,2-trifluoroacetyl)-2-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 135254256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).