2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C32H38BrClN8O5 — CID 158251574

About 2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 158251574) has the molecular formula C32H38BrClN8O5 and a molecular weight of 730.06 g/mol. Its IUPAC name is 2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 158251574
• Molecular Formula: C32H38BrClN8O5
• Molecular Weight: 730.06 g/mol
• Exact Mass: 728.18
• IUPAC Name: 2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: CC(CBr)OC1CCCCO1.CC(O)Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@H](C)C(=O)N4CC(C#N)C4)c3n2)c2ccc(Cl)cc21
• InChI: InChI=1S/C24H23ClN8O3.C8H15BrO2/c1-12(34)9-33-19-5-15(25)3-4-16(19)20(31-33)18-8-28-22-21(30-18)17(7-27-22)23(35)29-13(2)24(36)32-10-14(6-26)11-32;1-7(6-9)11-8-4-2-3-5-10-8/h3-5,7-8,12-14,34H,9-11H2,1-2H3,(H,27,28)(H,29,35);7-8H,2-6H2,1H3/t12?,13-;/m1./s1
• InChIKey: GGTVWWFDJYNGTF-MGWDBEAMSA-N
• XLogP: 4.42
• TPSA: 171.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.06
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 158251574) is 2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for 2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for 2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is CC(CBr)OC1CCCCO1.CC(O)Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@H](C)C(=O)N4CC(C#N)C4)c3n2)c2ccc(Cl)cc21.

What is the InChIKey of 2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is GGTVWWFDJYNGTF-MGWDBEAMSA-N. The full InChI is InChI=1S/C24H23ClN8O3.C8H15BrO2/c1-12(34)9-33-19-5-15(25)3-4-16(19)20(31-33)18-8-28-22-21(30-18)17(7-27-22)23(35)29-13(2)24(36)32-10-14(6-26)11-32;1-7(6-9)11-8-4-2-3-5-10-8/h3-5,7-8,12-14,34H,9-11H2,1-2H3,(H,27,28)(H,29,35);7-8H,2-6H2,1H3/t12?,13-;/m1./s1.

What are the key properties of 2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 730.06 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-bromopropan-2-yloxy)oxane;2-[6-chloro-1-(2-hydroxypropyl)indazol-3-yl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 158251574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).