[2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate

C22H24FN7O2 — CID 126597543

IUPAC[2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1c[nH]c2ncc(-c3nn(CC4CNC4)c4cc(F)ccc34)nc12
InChIInChI=1S/C22H24FN7O2/c1-22(2,3)28-21(31)32-17-10-26-20-19(17)27-15(9-25-20)18-14-5-4-13(23)6-16(14)30(29-18)11-12-7-24-8-12/h4-6,9-10,12,24H,7-8,11H2,1-3H3,(H,25,26)(H,28,31)
InChIKeyLQZJELFIQQRGET-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.22
Rot. Bonds4

About [2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate

[2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate (PubChem CID 126597543) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is [2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
PubChem CID126597543
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name[2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1c[nH]c2ncc(-c3nn(CC4CNC4)c4cc(F)ccc34)nc12
InChIInChI=1S/C22H24FN7O2/c1-22(2,3)28-21(31)32-17-10-26-20-19(17)27-15(9-25-20)18-14-5-4-13(23)6-16(14)30(29-18)11-12-7-24-8-12/h4-6,9-10,12,24H,7-8,11H2,1-3H3,(H,25,26)(H,28,31)
InChIKeyLQZJELFIQQRGET-UHFFFAOYSA-N
XLogP3.22
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
The IUPAC name of [2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate (CID 126597543) is [2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate.
What is the SMILES notation for [2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
The canonical SMILES for [2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1c[nH]c2ncc(-c3nn(CC4CNC4)c4cc(F)ccc34)nc12.
What is the InChIKey of [2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
The InChIKey is LQZJELFIQQRGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-22(2,3)28-21(31)32-17-10-26-20-19(17)27-15(9-25-20)18-14-5-4-13(23)6-16(14)30(29-18)11-12-7-24-8-12/h4-6,9-10,12,24H,7-8,11H2,1-3H3,(H,25,26)(H,28,31).
What are the key properties of [2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate?
[2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate has a molecular weight of 437.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(azetidin-3-ylmethyl)-6-fluoroindazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate is sourced from PubChem (CID 126597543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).