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

C25H29FN6O3 — CID 126562981

IUPAC[2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol
SMILESOCc1cccc(-c2cnc(N3CCC(=NOCc4cnn(C5CCCCO5)c4)CC3)nc2)c1F
InChIInChI=1S/C25H29FN6O3/c26-24-19(16-33)4-3-5-22(24)20-13-27-25(28-14-20)31-9-7-21(8-10-31)30-35-17-18-12-29-32(15-18)23-6-1-2-11-34-23/h3-5,12-15,23,33H,1-2,6-11,16-17H2
InChIKeyWRBXOXZJOHSTRR-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.84
Rot. Bonds7

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

[2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol (PubChem CID 126562981) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol
PubChem CID126562981
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name[2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol
SMILESOCc1cccc(-c2cnc(N3CCC(=NOCc4cnn(C5CCCCO5)c4)CC3)nc2)c1F
InChIInChI=1S/C25H29FN6O3/c26-24-19(16-33)4-3-5-22(24)20-13-27-25(28-14-20)31-9-7-21(8-10-31)30-35-17-18-12-29-32(15-18)23-6-1-2-11-34-23/h3-5,12-15,23,33H,1-2,6-11,16-17H2
InChIKeyWRBXOXZJOHSTRR-UHFFFAOYSA-N
XLogP3.84
TPSA97.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

4-(4-Fluorophenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-ol
CID 28393880
(2R,3R)-2-(2,4-difluorophenyl)-3-(4-pyrimidin-2-yloxypiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67368357
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-methylpyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67370651
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67370957
[2-Fluoro-3-[2-[4-(oxan-4-yl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol
CID 68310206
[2-Fluoro-3-[2-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
CID 68310387
2-[4-[3-(4-Fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-1-phenylethanol
CID 71260697
[2-Fluoro-3-[2-(4-methyl-4-nitrosopiperidin-1-yl)pyrimidin-5-yl]phenyl]methanol
CID 88931204
[2-Fluoro-3-[2-(oxan-4-ylmethyl)pyrimidin-5-yl]phenyl]methanol
CID 118245389
[2-(Cyclohepta-1,3,6-trien-1-ylmethyl)phenyl]-[3-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]methanol
CID 123410646
3-[[1-[5-[2-Fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol
CID 126561497
[2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126561770

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The IUPAC name of [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol (CID 126562981) is [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol.
What is the SMILES notation for [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The canonical SMILES for [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol is OCc1cccc(-c2cnc(N3CCC(=NOCc4cnn(C5CCCCO5)c4)CC3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
The InChIKey is WRBXOXZJOHSTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3/c26-24-19(16-33)4-3-5-22(24)20-13-27-25(28-14-20)31-9-7-21(8-10-31)30-35-17-18-12-29-32(15-18)23-6-1-2-11-34-23/h3-5,12-15,23,33H,1-2,6-11,16-17H2.
What are the key properties of [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol?
[2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol has a molecular weight of 480.54 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol is sourced from PubChem (CID 126562981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).