1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide

C26H23F3N6O3S — CID 178081198

About 1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide

1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide (PubChem CID 178081198) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is 1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide
• PubChem CID: 178081198
• Molecular Formula: C26H23F3N6O3S
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.15
• IUPAC Name: 1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide
• SMILES: C/N=C/C=C(\N)Cn1cc(-c2cc(C(F)(F)F)ccc2OC)c(C(=O)Nc2nnc(C#CC3CC3)s2)cc1=O
• InChI: InChI=1S/C26H23F3N6O3S/c1-31-10-9-17(30)13-35-14-20(18-11-16(26(27,28)29)6-7-21(18)38-2)19(12-23(35)36)24(37)32-25-34-33-22(39-25)8-5-15-3-4-15/h6-7,9-12,14-15H,3-4,13,30H2,1-2H3,(H,32,34,37)/b17-9-,31-10+
• InChIKey: GDRAUYSXHYGTSS-BHXDPSBKSA-N
• XLogP: 3.95
• TPSA: 124.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide?

The IUPAC name of 1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide (CID 178081198) is 1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide.

What is the SMILES notation for 1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide?

The canonical SMILES for 1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide is C/N=C/C=C(\N)Cn1cc(-c2cc(C(F)(F)F)ccc2OC)c(C(=O)Nc2nnc(C#CC3CC3)s2)cc1=O.

What is the InChIKey of 1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide?

The InChIKey is GDRAUYSXHYGTSS-BHXDPSBKSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c1-31-10-9-17(30)13-35-14-20(18-11-16(26(27,28)29)6-7-21(18)38-2)19(12-23(35)36)24(37)32-25-34-33-22(39-25)8-5-15-3-4-15/h6-7,9-12,14-15H,3-4,13,30H2,1-2H3,(H,32,34,37)/b17-9-,31-10+.

What are the key properties of 1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide?

1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-2-amino-4-methyliminobut-2-enyl]-N-[5-(2-cyclopropylethynyl)-1,3,4-thiadiazol-2-yl]-5-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopyridine-4-carboxamide is sourced from PubChem (CID 178081198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).