(2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol

C21H23F2N5O — CID 155263922

IUPAC(2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol
SMILESCc1nn(C)cc1-c1cncc(N2CC[C@@](O)(c3ccc(F)c(F)c3)C[C@H]2C)n1
InChIInChI=1S/C21H23F2N5O/c1-13-9-21(29,15-4-5-17(22)18(23)8-15)6-7-28(13)20-11-24-10-19(25-20)16-12-27(3)26-14(16)2/h4-5,8,10-13,29H,6-7,9H2,1-3H3/t13-,21+/m1/s1
InChIKeyCRDIFPSCXLROQE-ASSNKEHSSA-N
MW399.45 g/mol
LogP3.34
Rot. Bonds3

About (2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol

(2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol (PubChem CID 155263922) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is (2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol.

Molecular Properties

Compound Name(2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol
PubChem CID155263922
Molecular FormulaC21H23F2N5O
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name(2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol
SMILESCc1nn(C)cc1-c1cncc(N2CC[C@@](O)(c3ccc(F)c(F)c3)C[C@H]2C)n1
InChIInChI=1S/C21H23F2N5O/c1-13-9-21(29,15-4-5-17(22)18(23)8-15)6-7-28(13)20-11-24-10-19(25-20)16-12-27(3)26-14(16)2/h4-5,8,10-13,29H,6-7,9H2,1-3H3/t13-,21+/m1/s1
InChIKeyCRDIFPSCXLROQE-ASSNKEHSSA-N
XLogP3.34
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol?
The IUPAC name of (2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol (CID 155263922) is (2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol.
What is the SMILES notation for (2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol?
The canonical SMILES for (2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol is Cc1nn(C)cc1-c1cncc(N2CC[C@@](O)(c3ccc(F)c(F)c3)C[C@H]2C)n1.
What is the InChIKey of (2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol?
The InChIKey is CRDIFPSCXLROQE-ASSNKEHSSA-N. The full InChI is InChI=1S/C21H23F2N5O/c1-13-9-21(29,15-4-5-17(22)18(23)8-15)6-7-28(13)20-11-24-10-19(25-20)16-12-27(3)26-14(16)2/h4-5,8,10-13,29H,6-7,9H2,1-3H3/t13-,21+/m1/s1.
What are the key properties of (2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol?
(2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol has a molecular weight of 399.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(3,4-difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-2-methylpiperidin-4-ol is sourced from PubChem (CID 155263922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).