(1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate

C25H35BrN4O5 — CID 87439166

About (1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate

(1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (PubChem CID 87439166) has the molecular formula C25H35BrN4O5 and a molecular weight of 552.49 g/mol. Its IUPAC name is (1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: (1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
• PubChem CID: 87439166
• Molecular Formula: C25H35BrN4O5
• Molecular Weight: 552.49 g/mol
• Exact Mass: 551.19
• IUPAC Name: (1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate
• SMILES: [2H]CC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2cn(CCCOC)c3nccc(Br)c23)C2CC2)C1
• InChI: InChI=1S/C25H35BrN4O5/c1-25(2,3)35-24(32)29-11-13-34-20(16-29)23(31)30(18-6-7-18)15-17-14-28(10-5-12-33-4)22-21(17)19(26)8-9-27-22/h8-9,14,18,20H,5-7,10-13,15-16H2,1-4H3/i1D
• InChIKey: NITBIHKSDGXLLI-MICDWDOJSA-N
• XLogP: 3.96
• TPSA: 86.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

The IUPAC name of (1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate (CID 87439166) is (1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate.

What is the SMILES notation for (1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

The canonical SMILES for (1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is [2H]CC(C)(C)OC(=O)N1CCOC(C(=O)N(Cc2cn(CCCOC)c3nccc(Br)c23)C2CC2)C1.

What is the InChIKey of (1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

The InChIKey is NITBIHKSDGXLLI-MICDWDOJSA-N. The full InChI is InChI=1S/C25H35BrN4O5/c1-25(2,3)35-24(32)29-11-13-34-20(16-29)23(31)30(18-6-7-18)15-17-14-28(10-5-12-33-4)22-21(17)19(26)8-9-27-22/h8-9,14,18,20H,5-7,10-13,15-16H2,1-4H3/i1D.

What are the key properties of (1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate?

(1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate has a molecular weight of 552.49 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-deuterio-2-methylpropan-2-yl) 2-[[4-bromo-1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-3-yl]methyl-cyclopropylcarbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 87439166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).