5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol

C21H21F4N5O3S — CID 163234247

IUPAC5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2cc3c(C4CC4)nn(-c4cc(O)c(F)c(C(F)(F)F)c4)c3cn2)CC1
InChIInChI=1S/C21H21F4N5O3S/c1-34(32,33)29-6-4-28(5-7-29)18-10-14-16(11-26-18)30(27-20(14)12-2-3-12)13-8-15(21(23,24)25)19(22)17(31)9-13/h8-12,31H,2-7H2,1H3
InChIKeyXNXWNIGJNDEMEW-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.24
Rot. Bonds4

About 5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol

5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol (PubChem CID 163234247) has the molecular formula C21H21F4N5O3S and a molecular weight of 499.49 g/mol. Its IUPAC name is 5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol
PubChem CID163234247
Molecular FormulaC21H21F4N5O3S
Molecular Weight499.49 g/mol
Exact Mass499.13
IUPAC Name5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2cc3c(C4CC4)nn(-c4cc(O)c(F)c(C(F)(F)F)c4)c3cn2)CC1
InChIInChI=1S/C21H21F4N5O3S/c1-34(32,33)29-6-4-28(5-7-29)18-10-14-16(11-26-18)30(27-20(14)12-2-3-12)13-8-15(21(23,24)25)19(22)17(31)9-13/h8-12,31H,2-7H2,1H3
InChIKeyXNXWNIGJNDEMEW-UHFFFAOYSA-N
XLogP3.24
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol?
The IUPAC name of 5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol (CID 163234247) is 5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol.
What is the SMILES notation for 5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol?
The canonical SMILES for 5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol is CS(=O)(=O)N1CCN(c2cc3c(C4CC4)nn(-c4cc(O)c(F)c(C(F)(F)F)c4)c3cn2)CC1.
What is the InChIKey of 5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol?
The InChIKey is XNXWNIGJNDEMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O3S/c1-34(32,33)29-6-4-28(5-7-29)18-10-14-16(11-26-18)30(27-20(14)12-2-3-12)13-8-15(21(23,24)25)19(22)17(31)9-13/h8-12,31H,2-7H2,1H3.
What are the key properties of 5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol?
5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol has a molecular weight of 499.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol is sourced from PubChem (CID 163234247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).