ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate

C22H26F6N4O2 — CID 58662432

About ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate (PubChem CID 58662432) has the molecular formula C22H26F6N4O2 and a molecular weight of 492.46 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate
• PubChem CID: 58662432
• Molecular Formula: C22H26F6N4O2
• Molecular Weight: 492.46 g/mol
• Exact Mass: 492.20
• IUPAC Name: ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate
• SMILES: CCOC(=O)N1c2c(c(C)nn2C)C(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
• InChI: InChI=1S/C22H26F6N4O2/c1-5-16-10-17(18-12(3)30-31(4)19(18)32(16)20(33)34-6-2)29-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h7-9,16-17,29H,5-6,10-11H2,1-4H3
• InChIKey: KYBKCQJDQRNZLM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.46
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?

The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate (CID 58662432) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate.

What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?

The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate is CCOC(=O)N1c2c(c(C)nn2C)C(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC.

What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?

The InChIKey is KYBKCQJDQRNZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N4O2/c1-5-16-10-17(18-12(3)30-31(4)19(18)32(16)20(33)34-6-2)29-11-13-7-14(21(23,24)25)9-15(8-13)22(26,27)28/h7-9,16-17,29H,5-6,10-11H2,1-4H3.

What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate?

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate has a molecular weight of 492.46 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-6-ethyl-1,3-dimethyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-7-carboxylate is sourced from PubChem (CID 58662432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).