1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H16F3N11O — CID 142388030

About 1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 142388030) has the molecular formula C21H16F3N11O and a molecular weight of 495.43 g/mol. Its IUPAC name is 1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 142388030
• Molecular Formula: C21H16F3N11O
• Molecular Weight: 495.43 g/mol
• Exact Mass: 495.15
• IUPAC Name: 1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: C=C/C=N\N(C)c1ncc(NC(=O)c2cnn(-c3cccc4nc(N)nn34)c2C(F)(F)F)cc1C#N
• InChI: InChI=1S/C21H16F3N11O/c1-3-7-28-33(2)18-12(9-25)8-13(10-27-18)30-19(36)14-11-29-35(17(14)21(22,23)24)16-6-4-5-15-31-20(26)32-34(15)16/h3-8,10-11H,1H2,2H3,(H2,26,32)(H,30,36)/b28-7-
• InChIKey: UVJOUFYIPSJXCB-SBXMUCCLSA-N
• XLogP: 2.64
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.43
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of 1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 142388030) is 1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is C=C/C=N\N(C)c1ncc(NC(=O)c2cnn(-c3cccc4nc(N)nn34)c2C(F)(F)F)cc1C#N.

What is the InChIKey of 1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is UVJOUFYIPSJXCB-SBXMUCCLSA-N. The full InChI is InChI=1S/C21H16F3N11O/c1-3-7-28-33(2)18-12(9-25)8-13(10-27-18)30-19(36)14-11-29-35(17(14)21(22,23)24)16-6-4-5-15-31-20(26)32-34(15)16/h3-8,10-11H,1H2,2H3,(H2,26,32)(H,30,36)/b28-7-.

What are the key properties of 1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?

1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 495.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-N-[5-cyano-6-[methyl-[(Z)-prop-2-enylideneamino]amino]-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 142388030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).