[1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

C24H25F6N5O6 — CID 122468983

About [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid

[1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 122468983) has the molecular formula C24H25F6N5O6 and a molecular weight of 593.48 g/mol. Its IUPAC name is [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 122468983
• Molecular Formula: C24H25F6N5O6
• Molecular Weight: 593.48 g/mol
• Exact Mass: 593.17
• IUPAC Name: [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
• SMILES: CCC(C)(CNC(=O)c1c2nc(C)cc(OCc3c(F)ccc(F)c3F)c2nn1C)NC(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24F3N5O4.C2HF3O2/c1-5-22(3,28-21(32)33)10-26-20(31)19-18-17(29-30(19)4)15(8-11(2)27-18)34-9-12-13(23)6-7-14(24)16(12)25;3-2(4,5)1(6)7/h6-8,28H,5,9-10H2,1-4H3,(H,26,31)(H,32,33);(H,6,7)
• InChIKey: WRAOFMLNNAJDHA-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 155.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.48
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid (CID 122468983) is [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is CCC(C)(CNC(=O)c1c2nc(C)cc(OCc3c(F)ccc(F)c3F)c2nn1C)NC(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WRAOFMLNNAJDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O4.C2HF3O2/c1-5-22(3,28-21(32)33)10-26-20(31)19-18-17(29-30(19)4)15(8-11(2)27-18)34-9-12-13(23)6-7-14(24)16(12)25;3-2(4,5)1(6)7/h6-8,28H,5,9-10H2,1-4H3,(H,26,31)(H,32,33);(H,6,7).

What are the key properties of [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid?

[1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 593.48 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylbutan-2-yl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122468983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).