2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid

C41H35F6N11O7 — CID 157388979

About 2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid

2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 157388979) has the molecular formula C41H35F6N11O7 and a molecular weight of 907.79 g/mol. Its IUPAC name is 2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
• PubChem CID: 157388979
• Molecular Formula: C41H35F6N11O7
• Molecular Weight: 907.79 g/mol
• Exact Mass: 907.26
• IUPAC Name: 2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
• SMILES: CNC(=O)c1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1.O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(C(=O)O)nc1
• InChI: InChI=1S/C21H19F3N6O3.C20H16F3N5O4/c1-25-20(33)16-8-7-13(11-28-16)18(31)26-9-10-27-19(32)15-12-30(14-5-3-2-4-6-14)29-17(15)21(22,23)24;21-20(22,23)16-14(11-28(27-16)13-4-2-1-3-5-13)18(30)25-9-8-24-17(29)12-6-7-15(19(31)32)26-10-12/h2-8,11-12H,9-10H2,1H3,(H,25,33)(H,26,31)(H,27,32);1-7,10-11H,8-9H2,(H,24,29)(H,25,30)(H,31,32)
• InChIKey: BLTQAMZPRQHKGC-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 244.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.79
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?

The IUPAC name of 2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid (CID 157388979) is 2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?

The canonical SMILES for 2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid is CNC(=O)c1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1.O=C(NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)c1ccc(C(=O)O)nc1.

What is the InChIKey of 2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?

The InChIKey is BLTQAMZPRQHKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3.C20H16F3N5O4/c1-25-20(33)16-8-7-13(11-28-16)18(31)26-9-10-27-19(32)15-12-30(14-5-3-2-4-6-14)29-17(15)21(22,23)24;21-20(22,23)16-14(11-28(27-16)13-4-2-1-3-5-13)18(30)25-9-8-24-17(29)12-6-7-15(19(31)32)26-10-12/h2-8,11-12H,9-10H2,1H3,(H,25,33)(H,26,31)(H,27,32);1-7,10-11H,8-9H2,(H,24,29)(H,25,30)(H,31,32).

What are the key properties of 2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?

2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 907.79 g/mol, XLogP of 3.95, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 157388979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).