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

C26H31F2N7O4 — CID 126597675

IUPAC[2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1c[nH]c2ncc(-c3nn(CCCN4CCOCC4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C26H31F2N7O4/c1-26(2,3)32-25(36)39-20-15-30-23-22(20)31-18(14-29-23)21-17-13-16(38-24(27)28)5-6-19(17)35(33-21)8-4-7-34-9-11-37-12-10-34/h5-6,13-15,24H,4,7-12H2,1-3H3,(H,29,30)(H,32,36)
InChIKeyRXRLZFLJGKFVEH-UHFFFAOYSA-N
MW543.58 g/mol
LogP4.19
Rot. Bonds8

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

[2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate (PubChem CID 126597675) has the molecular formula C26H31F2N7O4 and a molecular weight of 543.58 g/mol. Its IUPAC name is [2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
PubChem CID126597675
Molecular FormulaC26H31F2N7O4
Molecular Weight543.58 g/mol
Exact Mass543.24
IUPAC Name[2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1c[nH]c2ncc(-c3nn(CCCN4CCOCC4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C26H31F2N7O4/c1-26(2,3)32-25(36)39-20-15-30-23-22(20)31-18(14-29-23)21-17-13-16(38-24(27)28)5-6-19(17)35(33-21)8-4-7-34-9-11-37-12-10-34/h5-6,13-15,24H,4,7-12H2,1-3H3,(H,29,30)(H,32,36)
InChIKeyRXRLZFLJGKFVEH-UHFFFAOYSA-N
XLogP4.19
TPSA119.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
The IUPAC name of [2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate (CID 126597675) is [2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate.
What is the SMILES notation for [2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
The canonical SMILES for [2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1c[nH]c2ncc(-c3nn(CCCN4CCOCC4)c4ccc(OC(F)F)cc34)nc12.
What is the InChIKey of [2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
The InChIKey is RXRLZFLJGKFVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O4/c1-26(2,3)32-25(36)39-20-15-30-23-22(20)31-18(14-29-23)21-17-13-16(38-24(27)28)5-6-19(17)35(33-21)8-4-7-34-9-11-37-12-10-34/h5-6,13-15,24H,4,7-12H2,1-3H3,(H,29,30)(H,32,36).
What are the key properties of [2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
[2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate has a molecular weight of 543.58 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate is sourced from PubChem (CID 126597675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).