N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide

C24H20F4N6O2 — CID 167512132

About N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide

N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide (PubChem CID 167512132) has the molecular formula C24H20F4N6O2 and a molecular weight of 500.46 g/mol. Its IUPAC name is N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide
• PubChem CID: 167512132
• Molecular Formula: C24H20F4N6O2
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide
• SMILES: Cc1ccccc1Nc1ncc(C(=O)/N=C(N)/C=C\N)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H20F4N6O2/c1-13-4-2-3-5-18(13)32-21-19(10-15(12-31-21)23(36)34-20(30)6-7-29)33-22(35)14-8-16(24(26,27)28)11-17(25)9-14/h2-12H,29H2,1H3,(H,31,32)(H,33,35)(H2,30,34,36)/b7-6-
• InChIKey: RRBOMGVZVDVNLE-SREVYHEPSA-N
• XLogP: 4.51
• TPSA: 135.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide?

The IUPAC name of N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide (CID 167512132) is N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide.

What is the SMILES notation for N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide?

The canonical SMILES for N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide is Cc1ccccc1Nc1ncc(C(=O)/N=C(N)/C=C\N)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide?

The InChIKey is RRBOMGVZVDVNLE-SREVYHEPSA-N. The full InChI is InChI=1S/C24H20F4N6O2/c1-13-4-2-3-5-18(13)32-21-19(10-15(12-31-21)23(36)34-20(30)6-7-29)33-22(35)14-8-16(24(26,27)28)11-17(25)9-14/h2-12H,29H2,1H3,(H,31,32)(H,33,35)(H2,30,34,36)/b7-6-.

What are the key properties of N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide?

N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide has a molecular weight of 500.46 g/mol, XLogP of 4.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1,3-diaminoprop-2-enylidene]-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-(2-methylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 167512132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).