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

C23H26F3N5O4 — CID 122468991

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

[1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamic acid (PubChem CID 122468991) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 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-methylpentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamic acid
• PubChem CID: 122468991
• Molecular Formula: C23H26F3N5O4
• Molecular Weight: 493.49 g/mol
• Exact Mass: 493.19
• IUPAC Name: [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamic acid
• SMILES: CCCC(C)(CNC(=O)c1c2nc(C)cc(OCc3c(F)ccc(F)c3F)c2nn1C)NC(=O)O
• InChI: InChI=1S/C23H26F3N5O4/c1-5-8-23(3,29-22(33)34)11-27-21(32)20-19-18(30-31(20)4)16(9-12(2)28-19)35-10-13-14(24)6-7-15(25)17(13)26/h6-7,9,29H,5,8,10-11H2,1-4H3,(H,27,32)(H,33,34)
• InChIKey: APVZQCUMEMCUJS-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-methylpentan-2-yl]carbamic acid?

The IUPAC name of [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamic acid (CID 122468991) is [1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamic 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-methylpentan-2-yl]carbamic acid?

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

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

The InChIKey is APVZQCUMEMCUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O4/c1-5-8-23(3,29-22(33)34)11-27-21(32)20-19-18(30-31(20)4)16(9-12(2)28-19)35-10-13-14(24)6-7-15(25)17(13)26/h6-7,9,29H,5,8,10-11H2,1-4H3,(H,27,32)(H,33,34).

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-methylpentan-2-yl]carbamic acid?

[1-[[2,5-dimethyl-7-[(2,3,6-trifluorophenyl)methoxy]pyrazolo[4,3-b]pyridine-3-carbonyl]amino]-2-methylpentan-2-yl]carbamic acid has a molecular weight of 493.49 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-methylpentan-2-yl]carbamic acid is sourced from PubChem (CID 122468991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).