[2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol

C21H23FN6O2 — CID 126562574

IUPAC[2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol
SMILESCn1cc(CON=C2CCN(c3ncc(-c4cccc(CO)c4F)cn3)CC2)cn1
InChIInChI=1S/C21H23FN6O2/c1-27-12-15(9-25-27)14-30-26-18-5-7-28(8-6-18)21-23-10-17(11-24-21)19-4-2-3-16(13-29)20(19)22/h2-4,9-12,29H,5-8,13-14H2,1H3
InChIKeyWZLVPYCCHDKCHD-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.68
Rot. Bonds6

About [2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol

[2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol (PubChem CID 126562574) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol
PubChem CID126562574
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name[2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol
SMILESCn1cc(CON=C2CCN(c3ncc(-c4cccc(CO)c4F)cn3)CC2)cn1
InChIInChI=1S/C21H23FN6O2/c1-27-12-15(9-25-27)14-30-26-18-5-7-28(8-6-18)21-23-10-17(11-24-21)19-4-2-3-16(13-29)20(19)22/h2-4,9-12,29H,5-8,13-14H2,1H3
InChIKeyWZLVPYCCHDKCHD-UHFFFAOYSA-N
XLogP2.68
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The IUPAC name of [2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol (CID 126562574) is [2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol.
What is the SMILES notation for [2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The canonical SMILES for [2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol is Cn1cc(CON=C2CCN(c3ncc(-c4cccc(CO)c4F)cn3)CC2)cn1.
What is the InChIKey of [2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The InChIKey is WZLVPYCCHDKCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-27-12-15(9-25-27)14-30-26-18-5-7-28(8-6-18)21-23-10-17(11-24-21)19-4-2-3-16(13-29)20(19)22/h2-4,9-12,29H,5-8,13-14H2,1H3.
What are the key properties of [2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
[2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol has a molecular weight of 410.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol is sourced from PubChem (CID 126562574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).