3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

C25H22F5N5O3S — CID 167518652

IUPAC3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(C(F)(F)F)c(F)c(O)c4F)c3cn2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C25H22F5N5O3S/c1-39(37,38)33-7-8-34(17(14-33)9-15-5-3-2-4-6-15)21-10-16-12-32-35(20(16)13-31-21)19-11-18(25(28,29)30)22(26)24(36)23(19)27/h2-6,10-13,17,36H,7-9,14H2,1H3/t17-/m1/s1
InChIKeyWZFIMDADKDHOCM-QGZVFWFLSA-N
MW567.54 g/mol
LogP4.12
Rot. Bonds5

About 3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol

3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (PubChem CID 167518652) has the molecular formula C25H22F5N5O3S and a molecular weight of 567.54 g/mol. Its IUPAC name is 3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
PubChem CID167518652
Molecular FormulaC25H22F5N5O3S
Molecular Weight567.54 g/mol
Exact Mass567.14
IUPAC Name3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(C(F)(F)F)c(F)c(O)c4F)c3cn2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C25H22F5N5O3S/c1-39(37,38)33-7-8-34(17(14-33)9-15-5-3-2-4-6-15)21-10-16-12-32-35(20(16)13-31-21)19-11-18(25(28,29)30)22(26)24(36)23(19)27/h2-6,10-13,17,36H,7-9,14H2,1H3/t17-/m1/s1
InChIKeyWZFIMDADKDHOCM-QGZVFWFLSA-N
XLogP4.12
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol (CID 167518652) is 3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is CS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(C(F)(F)F)c(F)c(O)c4F)c3cn2)[C@H](Cc2ccccc2)C1.
What is the InChIKey of 3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
The InChIKey is WZFIMDADKDHOCM-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22F5N5O3S/c1-39(37,38)33-7-8-34(17(14-33)9-15-5-3-2-4-6-15)21-10-16-12-32-35(20(16)13-31-21)19-11-18(25(28,29)30)22(26)24(36)23(19)27/h2-6,10-13,17,36H,7-9,14H2,1H3/t17-/m1/s1.
What are the key properties of 3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol?
3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol has a molecular weight of 567.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2R)-2-benzyl-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-c]pyridin-1-yl]-2,6-difluoro-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167518652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).