4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide

C28H29N7O — CID 177353728

About 4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide

4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide (PubChem CID 177353728) has the molecular formula C28H29N7O and a molecular weight of 482.61 g/mol. Its IUPAC name is 4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide.

Molecular Properties

• Compound Name: 4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide
• PubChem CID: 177353728
• Molecular Formula: C28H29N7O
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.26
• IUPAC Name: 4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide
• SMILES: [2H]C([2H])([2H])NC(=O)c1ccc(C2CCN(Cc3cc4c(-c5ccc(N)nc5C#N)ccnc4n3C)CC2)cc1
• InChI: InChI=1S/C28H29N7O/c1-31-28(36)20-5-3-18(4-6-20)19-10-13-35(14-11-19)17-21-15-24-22(9-12-32-27(24)34(21)2)23-7-8-26(30)33-25(23)16-29/h3-9,12,15,19H,10-11,13-14,17H2,1-2H3,(H2,30,33)(H,31,36)/i1D3
• InChIKey: WJXXKRCBOQHFNC-FIBGUPNXSA-N
• XLogP: 3.83
• TPSA: 112.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide?

The IUPAC name of 4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide (CID 177353728) is 4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide.

What is the SMILES notation for 4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide?

The canonical SMILES for 4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])NC(=O)c1ccc(C2CCN(Cc3cc4c(-c5ccc(N)nc5C#N)ccnc4n3C)CC2)cc1.

What is the InChIKey of 4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide?

The InChIKey is WJXXKRCBOQHFNC-FIBGUPNXSA-N. The full InChI is InChI=1S/C28H29N7O/c1-31-28(36)20-5-3-18(4-6-20)19-10-13-35(14-11-19)17-21-15-24-22(9-12-32-27(24)34(21)2)23-7-8-26(30)33-25(23)16-29/h3-9,12,15,19H,10-11,13-14,17H2,1-2H3,(H2,30,33)(H,31,36)/i1D3.

What are the key properties of 4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide?

4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide has a molecular weight of 482.61 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 177353728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).