[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

C21H23FN6O2 — CID 126597719

IUPAC[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
SMILESC[C@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(C)(C)C
InChIInChI=1S/C21H23FN6O2/c1-11(21(2,3)4)25-20(29)30-16-10-24-19-18(16)26-14(9-23-19)17-13-7-6-12(22)8-15(13)28(5)27-17/h6-11H,1-5H3,(H,23,24)(H,25,29)/t11-/m0/s1
InChIKeyISSSPXQKNSBMGO-NSHDSACASA-N
MW410.45 g/mol
LogP4.17
Rot. Bonds3

About [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 126597719) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
PubChem CID126597719
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
SMILESC[C@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(C)(C)C
InChIInChI=1S/C21H23FN6O2/c1-11(21(2,3)4)25-20(29)30-16-10-24-19-18(16)26-14(9-23-19)17-13-7-6-12(22)8-15(13)28(5)27-17/h6-11H,1-5H3,(H,23,24)(H,25,29)/t11-/m0/s1
InChIKeyISSSPXQKNSBMGO-NSHDSACASA-N
XLogP4.17
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The IUPAC name of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (CID 126597719) is [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.
What is the SMILES notation for [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The canonical SMILES for [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is C[C@H](NC(=O)Oc1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12)C(C)(C)C.
What is the InChIKey of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The InChIKey is ISSSPXQKNSBMGO-NSHDSACASA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-11(21(2,3)4)25-20(29)30-16-10-24-19-18(16)26-14(9-23-19)17-13-7-6-12(22)8-15(13)28(5)27-17/h6-11H,1-5H3,(H,23,24)(H,25,29)/t11-/m0/s1.
What are the key properties of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 410.45 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 126597719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).