4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol

C21H22F3N5O — CID 155263839

IUPAC4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol
SMILESCc1nc(-c2cn(C)nc2C)c(F)c(N2CCC(O)(c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C21H22F3N5O/c1-12-15(11-28(3)27-12)19-18(24)20(26-13(2)25-19)29-8-6-21(30,7-9-29)14-4-5-16(22)17(23)10-14/h4-5,10-11,30H,6-9H2,1-3H3
InChIKeyOREQWRUYAMXRFS-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.40
Rot. Bonds3

About 4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol

4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol (PubChem CID 155263839) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol
PubChem CID155263839
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol
SMILESCc1nc(-c2cn(C)nc2C)c(F)c(N2CCC(O)(c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C21H22F3N5O/c1-12-15(11-28(3)27-12)19-18(24)20(26-13(2)25-19)29-8-6-21(30,7-9-29)14-4-5-16(22)17(23)10-14/h4-5,10-11,30H,6-9H2,1-3H3
InChIKeyOREQWRUYAMXRFS-UHFFFAOYSA-N
XLogP3.40
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Voriconazole
CID 71616
4-(4-Fluorophenyl)-1-[3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
CID 44125832
alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol
CID 5231054
(3S)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
CID 69155711
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032879
(1R)-1-(2-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032880
(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032883
(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
CID 118032906
(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
CID 118032909
(1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032911
(1S)-1-(2,6-difluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032925
(1R)-2-fluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032928

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol (CID 155263839) is 4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol is Cc1nc(-c2cn(C)nc2C)c(F)c(N2CCC(O)(c3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of 4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol?
The InChIKey is OREQWRUYAMXRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-12-15(11-28(3)27-12)19-18(24)20(26-13(2)25-19)29-8-6-21(30,7-9-29)14-4-5-16(22)17(23)10-14/h4-5,10-11,30H,6-9H2,1-3H3.
What are the key properties of 4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol?
4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol has a molecular weight of 417.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 155263839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).