4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile

C29H37BF2N6O2 — CID 176563695

About 4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile

4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile (PubChem CID 176563695) has the molecular formula C29H37BF2N6O2 and a molecular weight of 550.46 g/mol. Its IUPAC name is 4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile
• PubChem CID: 176563695
• Molecular Formula: C29H37BF2N6O2
• Molecular Weight: 550.46 g/mol
• Exact Mass: 550.30
• IUPAC Name: 4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile
• SMILES: Cc1cn(C2CCC3(CC2)CCN(CC2CCB(C#N)CC2(F)F)CC3)c2ncc(N3CCC(=O)NC3=O)cc12
• InChI: InChI=1S/C29H37BF2N6O2/c1-20-16-38(26-24(20)14-23(15-34-26)37-11-5-25(39)35-27(37)40)22-2-6-28(7-3-22)8-12-36(13-9-28)17-21-4-10-30(19-33)18-29(21,31)32/h14-16,21-22H,2-13,17-18H2,1H3,(H,35,39,40)
• InChIKey: PNWQHUFVIZVORR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 94.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.46
LogP ≤ 5	5.20
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-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile?

The IUPAC name of 4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile (CID 176563695) is 4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile.

What is the SMILES notation for 4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile?

The canonical SMILES for 4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile is Cc1cn(C2CCC3(CC2)CCN(CC2CCB(C#N)CC2(F)F)CC3)c2ncc(N3CCC(=O)NC3=O)cc12.

What is the InChIKey of 4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile?

The InChIKey is PNWQHUFVIZVORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BF2N6O2/c1-20-16-38(26-24(20)14-23(15-34-26)37-11-5-25(39)35-27(37)40)22-2-6-28(7-3-22)8-12-36(13-9-28)17-21-4-10-30(19-33)18-29(21,31)32/h14-16,21-22H,2-13,17-18H2,1H3,(H,35,39,40).

What are the key properties of 4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile?

4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile has a molecular weight of 550.46 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylpyrrolo[2,3-b]pyridin-1-yl]-3-azaspiro[5.5]undecan-3-yl]methyl]-3,3-difluoroborinane-1-carbonitrile is sourced from PubChem (CID 176563695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).