[2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate

C31H33F2N7O4 — CID 126597810

About [2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate

[2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate (PubChem CID 126597810) has the molecular formula C31H33F2N7O4 and a molecular weight of 605.65 g/mol. Its IUPAC name is [2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
• PubChem CID: 126597810
• Molecular Formula: C31H33F2N7O4
• Molecular Weight: 605.65 g/mol
• Exact Mass: 605.26
• IUPAC Name: [2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)Oc1c[nH]c2ncc(-c3nn(CC4CN(Cc5ccccc5)CCO4)c4ccc(OC(F)F)cc34)nc12
• InChI: InChI=1S/C31H33F2N7O4/c1-31(2,3)37-30(41)44-25-15-35-28-27(25)36-23(14-34-28)26-22-13-20(43-29(32)33)9-10-24(22)40(38-26)18-21-17-39(11-12-42-21)16-19-7-5-4-6-8-19/h4-10,13-15,21,29H,11-12,16-18H2,1-3H3,(H,34,35)(H,37,41)
• InChIKey: UWLVHZGHLNCWTB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 119.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?

The IUPAC name of [2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate (CID 126597810) is [2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate.

What is the SMILES notation for [2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?

The canonical SMILES for [2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1c[nH]c2ncc(-c3nn(CC4CN(Cc5ccccc5)CCO4)c4ccc(OC(F)F)cc34)nc12.

What is the InChIKey of [2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?

The InChIKey is UWLVHZGHLNCWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7O4/c1-31(2,3)37-30(41)44-25-15-35-28-27(25)36-23(14-34-28)26-22-13-20(43-29(32)33)9-10-24(22)40(38-26)18-21-17-39(11-12-42-21)16-19-7-5-4-6-8-19/h4-10,13-15,21,29H,11-12,16-18H2,1-3H3,(H,34,35)(H,37,41).

What are the key properties of [2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?

[2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate has a molecular weight of 605.65 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate is sourced from PubChem (CID 126597810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).