5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol

C21H22F2N4O3S — CID 163234153

IUPAC5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2C2CC2)CC1
InChIInChI=1S/C21H22F2N4O3S/c1-31(29,30)26-6-4-25(5-7-26)19-8-14-12-24-27(18(14)11-16(19)13-2-3-13)15-9-17(22)21(23)20(28)10-15/h8-13,28H,2-7H2,1H3
InChIKeyXZGOXWPJCZVCCY-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.97
Rot. Bonds4

About 5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol

5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol (PubChem CID 163234153) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol.

Molecular Properties

Compound Name5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol
PubChem CID163234153
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2C2CC2)CC1
InChIInChI=1S/C21H22F2N4O3S/c1-31(29,30)26-6-4-25(5-7-26)19-8-14-12-24-27(18(14)11-16(19)13-2-3-13)15-9-17(22)21(23)20(28)10-15/h8-13,28H,2-7H2,1H3
InChIKeyXZGOXWPJCZVCCY-UHFFFAOYSA-N
XLogP2.97
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol?
The IUPAC name of 5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol (CID 163234153) is 5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol.
What is the SMILES notation for 5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol?
The canonical SMILES for 5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol is CS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2C2CC2)CC1.
What is the InChIKey of 5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol?
The InChIKey is XZGOXWPJCZVCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-31(29,30)26-6-4-25(5-7-26)19-8-14-12-24-27(18(14)11-16(19)13-2-3-13)15-9-17(22)21(23)20(28)10-15/h8-13,28H,2-7H2,1H3.
What are the key properties of 5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol?
5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol has a molecular weight of 448.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-2,3-difluorophenol is sourced from PubChem (CID 163234153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).