tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate

C28H37BrN6O4 — CID 67081306

About tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 67081306) has the molecular formula C28H37BrN6O4 and a molecular weight of 601.55 g/mol. Its IUPAC name is tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 67081306
• Molecular Formula: C28H37BrN6O4
• Molecular Weight: 601.55 g/mol
• Exact Mass: 600.21
• IUPAC Name: tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3c2c(NCc2cccnc2)cn3C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C28H37BrN6O4/c1-27(2,3)38-25(36)33-19-10-8-12-34(16-19)23-20(29)15-32-24-22(23)21(31-14-18-9-7-11-30-13-18)17-35(24)26(37)39-28(4,5)6/h7,9,11,13,15,17,19,31H,8,10,12,14,16H2,1-6H3,(H,33,36)/t19-/m1/s1
• InChIKey: SZYGROXZFWGEMS-LJQANCHMSA-N
• XLogP: 6.08
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.55
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 67081306) is tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(Br)cnc3c2c(NCc2cccnc2)cn3C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is SZYGROXZFWGEMS-LJQANCHMSA-N. The full InChI is InChI=1S/C28H37BrN6O4/c1-27(2,3)38-25(36)33-19-10-8-12-34(16-19)23-20(29)15-32-24-22(23)21(31-14-18-9-7-11-30-13-18)17-35(24)26(37)39-28(4,5)6/h7,9,11,13,15,17,19,31H,8,10,12,14,16H2,1-6H3,(H,33,36)/t19-/m1/s1.

What are the key properties of tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate?

tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 601.55 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-bromo-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-(pyridin-3-ylmethylamino)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 67081306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).