[2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate

C24H29F2N7O4 — CID 126597947

About [2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate

[2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate (PubChem CID 126597947) has the molecular formula C24H29F2N7O4 and a molecular weight of 517.54 g/mol. Its IUPAC name is [2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate.

Molecular Properties

• Compound Name: [2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
• PubChem CID: 126597947
• Molecular Formula: C24H29F2N7O4
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.22
• IUPAC Name: [2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
• SMILES: CN(C)CCCn1nc(-c2cnc3[nH]cc(OC(=O)NC(C)(C)CO)c3n2)c2cc(OC(F)F)ccc21
• InChI: InChI=1S/C24H29F2N7O4/c1-24(2,13-34)30-23(35)37-18-12-28-21-20(18)29-16(11-27-21)19-15-10-14(36-22(25)26)6-7-17(15)33(31-19)9-5-8-32(3)4/h6-7,10-12,22,34H,5,8-9,13H2,1-4H3,(H,27,28)(H,30,35)
• InChIKey: FGFYXRKQUCQNBI-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 130.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate?

The IUPAC name of [2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate (CID 126597947) is [2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate.

What is the SMILES notation for [2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate?

The canonical SMILES for [2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate is CN(C)CCCn1nc(-c2cnc3[nH]cc(OC(=O)NC(C)(C)CO)c3n2)c2cc(OC(F)F)ccc21.

What is the InChIKey of [2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate?

The InChIKey is FGFYXRKQUCQNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N7O4/c1-24(2,13-34)30-23(35)37-18-12-28-21-20(18)29-16(11-27-21)19-15-10-14(36-22(25)26)6-7-17(15)33(31-19)9-5-8-32(3)4/h6-7,10-12,22,34H,5,8-9,13H2,1-4H3,(H,27,28)(H,30,35).

What are the key properties of [2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate?

[2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate has a molecular weight of 517.54 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(difluoromethoxy)-1-[3-(dimethylamino)propyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 126597947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).