[1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate

C26H18ClF6N7O5 — CID 87404956

About [1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate

[1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 87404956) has the molecular formula C26H18ClF6N7O5 and a molecular weight of 657.92 g/mol. Its IUPAC name is [1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 87404956
• Molecular Formula: C26H18ClF6N7O5
• Molecular Weight: 657.92 g/mol
• Exact Mass: 657.10
• IUPAC Name: [1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate
• SMILES: CN(CC(N)OC(=O)C(F)(F)F)C(=O)n1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c2cccnc21
• InChI: InChI=1S/C26H18ClF6N7O5/c1-38(12-19(35)45-23(42)26(31,32)33)24(43)40-21-16(3-2-5-36-21)18(37-40)11-39-6-4-17(25(28,29)30)20(22(39)41)44-15-8-13(10-34)7-14(27)9-15/h2-9,19H,11-12,35H2,1H3
• InChIKey: XHHYIUBZHLFJQA-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 158.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.92
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate (CID 87404956) is [1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate is CN(CC(N)OC(=O)C(F)(F)F)C(=O)n1nc(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)c2cccnc21.

What is the InChIKey of [1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate?

The InChIKey is XHHYIUBZHLFJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF6N7O5/c1-38(12-19(35)45-23(42)26(31,32)33)24(43)40-21-16(3-2-5-36-21)18(37-40)11-39-6-4-17(25(28,29)30)20(22(39)41)44-15-8-13(10-34)7-14(27)9-15/h2-9,19H,11-12,35H2,1H3.

What are the key properties of [1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate?

[1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 657.92 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-amino-2-[[3-[[3-(3-chloro-5-cyanophenoxy)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]methyl]pyrazolo[3,4-b]pyridine-1-carbonyl]-methylamino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87404956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).