4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide

C29H37BN4O3 — CID 177356184

About 4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide

4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide (PubChem CID 177356184) has the molecular formula C29H37BN4O3 and a molecular weight of 506.49 g/mol. Its IUPAC name is 4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide.

Molecular Properties

• Compound Name: 4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide
• PubChem CID: 177356184
• Molecular Formula: C29H37BN4O3
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.33
• IUPAC Name: 4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide
• SMILES: [2H]C([2H])([2H])c1c(C(N)=O)ccc(C2=CCN(Cc3cc4c(B5OC(C)(C)C(C)(C)O5)ccnc4n3C)CC2)c1C([2H])([2H])[2H]
• InChI: InChI=1S/C29H37BN4O3/c1-18-19(2)23(26(31)35)9-8-22(18)20-11-14-34(15-12-20)17-21-16-24-25(10-13-32-27(24)33(21)7)30-36-28(3,4)29(5,6)37-30/h8-11,13,16H,12,14-15,17H2,1-7H3,(H2,31,35)/i1D3,2D3
• InChIKey: KLHDEQZAUKWLAM-WFGJKAKNSA-N
• XLogP: 3.88
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide?

The IUPAC name of 4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide (CID 177356184) is 4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide.

What is the SMILES notation for 4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide?

The canonical SMILES for 4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide is [2H]C([2H])([2H])c1c(C(N)=O)ccc(C2=CCN(Cc3cc4c(B5OC(C)(C)C(C)(C)O5)ccnc4n3C)CC2)c1C([2H])([2H])[2H].

What is the InChIKey of 4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide?

The InChIKey is KLHDEQZAUKWLAM-WFGJKAKNSA-N. The full InChI is InChI=1S/C29H37BN4O3/c1-18-19(2)23(26(31)35)9-8-22(18)20-11-14-34(15-12-20)17-21-16-24-25(10-13-32-27(24)33(21)7)30-36-28(3,4)29(5,6)37-30/h8-11,13,16H,12,14-15,17H2,1-7H3,(H2,31,35)/i1D3,2D3.

What are the key properties of 4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide?

4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide has a molecular weight of 506.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-bis(trideuteriomethyl)benzamide is sourced from PubChem (CID 177356184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).