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

C25H29F2N7O4 — CID 126597644

IUPAC[2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
SMILESCN1CCOC(Cn2nc(-c3cnc4[nH]cc(OC(=O)NC(C)(C)C)c4n3)c3cc(OC(F)F)ccc32)C1
InChIInChI=1S/C25H29F2N7O4/c1-25(2,3)31-24(35)38-19-11-29-22-21(19)30-17(10-28-22)20-16-9-14(37-23(26)27)5-6-18(16)34(32-20)13-15-12-33(4)7-8-36-15/h5-6,9-11,15,23H,7-8,12-13H2,1-4H3,(H,28,29)(H,31,35)
InChIKeyPLXHOPKAVPWTOX-UHFFFAOYSA-N
MW529.55 g/mol
LogP3.79
Rot. Bonds6

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

[2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate (PubChem CID 126597644) has the molecular formula C25H29F2N7O4 and a molecular weight of 529.55 g/mol. Its IUPAC name is [2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
PubChem CID126597644
Molecular FormulaC25H29F2N7O4
Molecular Weight529.55 g/mol
Exact Mass529.22
IUPAC Name[2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
SMILESCN1CCOC(Cn2nc(-c3cnc4[nH]cc(OC(=O)NC(C)(C)C)c4n3)c3cc(OC(F)F)ccc32)C1
InChIInChI=1S/C25H29F2N7O4/c1-25(2,3)31-24(35)38-19-11-29-22-21(19)30-17(10-28-22)20-16-9-14(37-23(26)27)5-6-18(16)34(32-20)13-15-12-33(4)7-8-36-15/h5-6,9-11,15,23H,7-8,12-13H2,1-4H3,(H,28,29)(H,31,35)
InChIKeyPLXHOPKAVPWTOX-UHFFFAOYSA-N
XLogP3.79
TPSA119.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 53.79
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-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
The IUPAC name of [2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate (CID 126597644) is [2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate.
What is the SMILES notation for [2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
The canonical SMILES for [2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate is CN1CCOC(Cn2nc(-c3cnc4[nH]cc(OC(=O)NC(C)(C)C)c4n3)c3cc(OC(F)F)ccc32)C1.
What is the InChIKey of [2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
The InChIKey is PLXHOPKAVPWTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O4/c1-25(2,3)31-24(35)38-19-11-29-22-21(19)30-17(10-28-22)20-16-9-14(37-23(26)27)5-6-18(16)34(32-20)13-15-12-33(4)7-8-36-15/h5-6,9-11,15,23H,7-8,12-13H2,1-4H3,(H,28,29)(H,31,35).
What are the key properties of [2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
[2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate has a molecular weight of 529.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate is sourced from PubChem (CID 126597644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).