N,N-dimethyl-6-[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]pyridine-3-carboxamide

C28H36BN5O3 — CID 177301235

About N,N-dimethyl-6-[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]pyridine-3-carboxamide

N,N-dimethyl-6-[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]pyridine-3-carboxamide (PubChem CID 177301235) has the molecular formula C28H36BN5O3 and a molecular weight of 501.44 g/mol. Its IUPAC name is N,N-dimethyl-6-[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]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethyl-6-[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]pyridine-3-carboxamide
• PubChem CID: 177301235
• Molecular Formula: C28H36BN5O3
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.29
• IUPAC Name: N,N-dimethyl-6-[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]pyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(C2=CCN(Cc3cc4c(B5OC(C)(C)C(C)(C)O5)ccnc4n3C)CC2)nc1
• InChI: InChI=1S/C28H36BN5O3/c1-27(2)28(3,4)37-29(36-27)23-10-13-30-25-22(23)16-21(33(25)7)18-34-14-11-19(12-15-34)24-9-8-20(17-31-24)26(35)32(5)6/h8-11,13,16-17H,12,14-15,18H2,1-7H3
• InChIKey: GQHSYSMHENULOY-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-[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]pyridine-3-carboxamide?

The IUPAC name of N,N-dimethyl-6-[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]pyridine-3-carboxamide (CID 177301235) is N,N-dimethyl-6-[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]pyridine-3-carboxamide.

What is the SMILES notation for N,N-dimethyl-6-[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]pyridine-3-carboxamide?

The canonical SMILES for N,N-dimethyl-6-[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]pyridine-3-carboxamide is CN(C)C(=O)c1ccc(C2=CCN(Cc3cc4c(B5OC(C)(C)C(C)(C)O5)ccnc4n3C)CC2)nc1.

What is the InChIKey of N,N-dimethyl-6-[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]pyridine-3-carboxamide?

The InChIKey is GQHSYSMHENULOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BN5O3/c1-27(2)28(3,4)37-29(36-27)23-10-13-30-25-22(23)16-21(33(25)7)18-34-14-11-19(12-15-34)24-9-8-20(17-31-24)26(35)32(5)6/h8-11,13,16-17H,12,14-15,18H2,1-7H3.

What are the key properties of N,N-dimethyl-6-[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]pyridine-3-carboxamide?

N,N-dimethyl-6-[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]pyridine-3-carboxamide has a molecular weight of 501.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-6-[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]pyridine-3-carboxamide is sourced from PubChem (CID 177301235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).