N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide

C24H19ClF3N7O3 — CID 89405048

About N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide

N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide (PubChem CID 89405048) has the molecular formula C24H19ClF3N7O3 and a molecular weight of 545.91 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide
• PubChem CID: 89405048
• Molecular Formula: C24H19ClF3N7O3
• Molecular Weight: 545.91 g/mol
• Exact Mass: 545.12
• IUPAC Name: N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide
• SMILES: CN(CCN)C(=O)n1nc(Cc2c[nH]c(=O)c(Oc3cc(Cl)cc(C#N)c3)c2C(F)(F)F)c2cccnc21
• InChI: InChI=1S/C24H19ClF3N7O3/c1-34(6-4-29)23(37)35-21-17(3-2-5-31-21)18(33-35)9-14-12-32-22(36)20(19(14)24(26,27)28)38-16-8-13(11-30)7-15(25)10-16/h2-3,5,7-8,10,12H,4,6,9,29H2,1H3,(H,32,36)
• InChIKey: MEXYMVCUKAOWIX-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 142.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.91
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide?

The IUPAC name of N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide (CID 89405048) is N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide is CN(CCN)C(=O)n1nc(Cc2c[nH]c(=O)c(Oc3cc(Cl)cc(C#N)c3)c2C(F)(F)F)c2cccnc21.

What is the InChIKey of N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide?

The InChIKey is MEXYMVCUKAOWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N7O3/c1-34(6-4-29)23(37)35-21-17(3-2-5-31-21)18(33-35)9-14-12-32-22(36)20(19(14)24(26,27)28)38-16-8-13(11-30)7-15(25)10-16/h2-3,5,7-8,10,12H,4,6,9,29H2,1H3,(H,32,36).

What are the key properties of N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide?

N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide has a molecular weight of 545.91 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]methyl]-N-methylpyrazolo[3,4-b]pyridine-1-carboxamide is sourced from PubChem (CID 89405048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).