[(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol

C24H24F2N6O3 — CID 86269782

IUPAC[(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol
SMILESOC[C@H]1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)[C@@H](CO)C1
InChIInChI=1S/C24H24F2N6O3/c25-18-4-2-1-3-16(18)12-32-22(20-6-8-35-30-20)10-21(29-32)23-27-11-19(26)24(28-23)31-7-5-15(13-33)9-17(31)14-34/h1-4,6,8,10-11,15,17,33-34H,5,7,9,12-14H2/t15-,17+/m0/s1
InChIKeyWKAVRFANXMVDFY-DOTOQJQBSA-N
MW482.49 g/mol
LogP2.89
Rot. Bonds7

About [(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol

[(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol (PubChem CID 86269782) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is [(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol
PubChem CID86269782
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name[(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol
SMILESOC[C@H]1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)[C@@H](CO)C1
InChIInChI=1S/C24H24F2N6O3/c25-18-4-2-1-3-16(18)12-32-22(20-6-8-35-30-20)10-21(29-32)23-27-11-19(26)24(28-23)31-7-5-15(13-33)9-17(31)14-34/h1-4,6,8,10-11,15,17,33-34H,5,7,9,12-14H2/t15-,17+/m0/s1
InChIKeyWKAVRFANXMVDFY-DOTOQJQBSA-N
XLogP2.89
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol?
The IUPAC name of [(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol (CID 86269782) is [(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol?
The canonical SMILES for [(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol is OC[C@H]1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)[C@@H](CO)C1.
What is the InChIKey of [(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol?
The InChIKey is WKAVRFANXMVDFY-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c25-18-4-2-1-3-16(18)12-32-22(20-6-8-35-30-20)10-21(29-32)23-27-11-19(26)24(28-23)31-7-5-15(13-33)9-17(31)14-34/h1-4,6,8,10-11,15,17,33-34H,5,7,9,12-14H2/t15-,17+/m0/s1.
What are the key properties of [(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol?
[(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol has a molecular weight of 482.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-(hydroxymethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 86269782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).