tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid

C44H41F6N11O8 — CID 159315411

About tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid

tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 159315411) has the molecular formula C44H41F6N11O8 and a molecular weight of 965.87 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
• PubChem CID: 159315411
• Molecular Formula: C44H41F6N11O8
• Molecular Weight: 965.87 g/mol
• Exact Mass: 965.30
• IUPAC Name: tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(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/C24H25F3N6O4.C20H16F3N5O4/c1-23(2,3)37-22(36)31-18-10-9-15(13-30-18)20(34)28-11-12-29-21(35)17-14-33(16-7-5-4-6-8-16)32-19(17)24(25,26)27;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/h4-10,13-14H,11-12H2,1-3H3,(H,28,34)(H,29,35)(H,30,31,36);1-7,10-11H,8-9H2,(H,24,29)(H,25,30)(H,31,32)
• InChIKey: LDBMSRNBGUWOSG-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 253.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	965.87
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?

The IUPAC name of tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid (CID 159315411) is tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid.

What is the SMILES notation for tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?

The canonical SMILES for tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(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 tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?

The InChIKey is LDBMSRNBGUWOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4.C20H16F3N5O4/c1-23(2,3)37-22(36)31-18-10-9-15(13-30-18)20(34)28-11-12-29-21(35)17-14-33(16-7-5-4-6-8-16)32-19(17)24(25,26)27;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/h4-10,13-14H,11-12H2,1-3H3,(H,28,34)(H,29,35)(H,30,31,36);1-7,10-11H,8-9H2,(H,24,29)(H,25,30)(H,31,32).

What are the key properties of tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid?

tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 965.87 g/mol, XLogP of 5.94, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 159315411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).