2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol

C23H21FN8O2 — CID 122622344

IUPAC2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
SMILESCOc1ccc(C(CO)n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)cc1F
InChIInChI=1S/C23H21FN8O2/c1-31-22(8-10-26-31)28-23-25-9-7-17(27-23)14-3-5-19-18(12-14)29-30-32(19)20(13-33)15-4-6-21(34-2)16(24)11-15/h3-12,20,33H,13H2,1-2H3,(H,25,27,28)
InChIKeyRVUUULZWVYEJQP-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.09
Rot. Bonds7

About 2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol

2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol (PubChem CID 122622344) has the molecular formula C23H21FN8O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
PubChem CID122622344
Molecular FormulaC23H21FN8O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
SMILESCOc1ccc(C(CO)n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)cc1F
InChIInChI=1S/C23H21FN8O2/c1-31-22(8-10-26-31)28-23-25-9-7-17(27-23)14-3-5-19-18(12-14)29-30-32(19)20(13-33)15-4-6-21(34-2)16(24)11-15/h3-12,20,33H,13H2,1-2H3,(H,25,27,28)
InChIKeyRVUUULZWVYEJQP-UHFFFAOYSA-N
XLogP3.09
TPSA115.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol (CID 122622344) is 2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol is COc1ccc(C(CO)n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
The InChIKey is RVUUULZWVYEJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O2/c1-31-22(8-10-26-31)28-23-25-9-7-17(27-23)14-3-5-19-18(12-14)29-30-32(19)20(13-33)15-4-6-21(34-2)16(24)11-15/h3-12,20,33H,13H2,1-2H3,(H,25,27,28).
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol has a molecular weight of 460.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol is sourced from PubChem (CID 122622344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).