[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol

C21H21FN8O — CID 126605949

IUPAC[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol
SMILESC[C@H](Cn1cccn1)NC(O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12
InChIInChI=1S/C21H21FN8O/c1-12(11-30-7-3-6-25-30)26-21(31)15-9-23-20-19(15)27-16(10-24-20)18-14-5-4-13(22)8-17(14)29(2)28-18/h3-10,12,21,26,31H,11H2,1-2H3,(H,23,24)/t12-,21?/m1/s1
InChIKeyRVQGSIONZYMPQA-FXADVQPWSA-N
MW420.45 g/mol
LogP2.52
Rot. Bonds6

About [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol

[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol (PubChem CID 126605949) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol.

Molecular Properties

Compound Name[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol
PubChem CID126605949
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol
SMILESC[C@H](Cn1cccn1)NC(O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12
InChIInChI=1S/C21H21FN8O/c1-12(11-30-7-3-6-25-30)26-21(31)15-9-23-20-19(15)27-16(10-24-20)18-14-5-4-13(22)8-17(14)29(2)28-18/h3-10,12,21,26,31H,11H2,1-2H3,(H,23,24)/t12-,21?/m1/s1
InChIKeyRVQGSIONZYMPQA-FXADVQPWSA-N
XLogP2.52
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-hydroxymethyl]amino]-2-methylpropyl]acetamide
CID 144540435
N-(1,3-dihydroxybutan-2-yl)-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 78050532
2-(6-fluoro-1-methylindazol-3-yl)-N-[(2S)-1-methoxypropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71285592
[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[(2S)-1-(difluoromethoxy)propan-2-yl]carbamate
CID 126597910
[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
[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[1-(1,3-oxazol-2-yl)ethyl]carbamate
CID 126597819
N-(2,2-dimethylpropyl)-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71285672
2-(6-fluoro-1-methylindazol-3-yl)-N-[1-(hydroxymethyl)cyclopropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71279588
[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-[1-(1,3-oxazol-4-yl)ethyl]carbamate
CID 126597799
2-(6-fluoro-1-methylindazol-3-yl)-N-(1-hydroxy-2-methylpropan-2-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71288469
N-(1-amino-2-methylpropan-2-yl)-2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71279985
2-(6-fluoro-1-methylindazol-3-yl)-N-(3-methylazetidin-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71279486

Frequently Asked Questions

What is the IUPAC name of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol?
The IUPAC name of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol (CID 126605949) is [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol.
What is the SMILES notation for [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol?
The canonical SMILES for [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol is C[C@H](Cn1cccn1)NC(O)c1c[nH]c2ncc(-c3nn(C)c4cc(F)ccc34)nc12.
What is the InChIKey of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol?
The InChIKey is RVQGSIONZYMPQA-FXADVQPWSA-N. The full InChI is InChI=1S/C21H21FN8O/c1-12(11-30-7-3-6-25-30)26-21(31)15-9-23-20-19(15)27-16(10-24-20)18-14-5-4-13(22)8-17(14)29(2)28-18/h3-10,12,21,26,31H,11H2,1-2H3,(H,23,24)/t12-,21?/m1/s1.
What are the key properties of [2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol?
[2-(6-fluoro-1-methylindazol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol has a molecular weight of 420.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]methanol is sourced from PubChem (CID 126605949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).