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

C23H21FN8O2 — CID 118219239

IUPAC(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
SMILESCOc1ccc([C@@H](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)/t20-/m1/s1
InChIKeyRVUUULZWVYEJQP-HXUWFJFHSA-N
MW460.47 g/mol
LogP3.09
Rot. Bonds7

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

(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol (PubChem CID 118219239) has the molecular formula C23H21FN8O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
PubChem CID118219239
Molecular FormulaC23H21FN8O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
SMILESCOc1ccc([C@@H](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)/t20-/m1/s1
InChIKeyRVUUULZWVYEJQP-HXUWFJFHSA-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 (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
The IUPAC name of (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol (CID 118219239) is (2S)-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 (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
The canonical SMILES for (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol is COc1ccc([C@@H](CO)n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)cc1F.
What is the InChIKey of (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
The InChIKey is RVUUULZWVYEJQP-HXUWFJFHSA-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)/t20-/m1/s1.
What are the key properties of (2S)-2-(3-fluoro-4-methoxyphenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
(2S)-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 (2S)-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 118219239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).