4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H30F3N7O4 — CID 118173513

About 4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118173513) has the molecular formula C29H30F3N7O4 and a molecular weight of 597.60 g/mol. Its IUPAC name is 4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 118173513
• Molecular Formula: C29H30F3N7O4
• Molecular Weight: 597.60 g/mol
• Exact Mass: 597.23
• IUPAC Name: 4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COCCOCC(=O)N1CCC[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1
• InChI: InChI=1S/C29H30F3N7O4/c1-42-13-14-43-17-24(40)38-12-2-3-19(16-38)25-22-9-11-35-27(33)26(22)39(37-25)21-6-4-18(5-7-21)28(41)36-23-15-20(8-10-34-23)29(30,31)32/h4-11,15,19H,2-3,12-14,16-17H2,1H3,(H2,33,35)(H,34,36,41)/t19-/m1/s1
• InChIKey: XHVLTEFKWNJDSX-LJQANCHMSA-N
• XLogP: 4.04
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118173513) is 4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCCOCC(=O)N1CCC[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1.

What is the InChIKey of 4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is XHVLTEFKWNJDSX-LJQANCHMSA-N. The full InChI is InChI=1S/C29H30F3N7O4/c1-42-13-14-43-17-24(40)38-12-2-3-19(16-38)25-22-9-11-35-27(33)26(22)39(37-25)21-6-4-18(5-7-21)28(41)36-23-15-20(8-10-34-23)29(30,31)32/h4-11,15,19H,2-3,12-14,16-17H2,1H3,(H2,33,35)(H,34,36,41)/t19-/m1/s1.

What are the key properties of 4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 597.60 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-3-[(3R)-1-[2-(2-methoxyethoxy)acetyl]piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118173513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).