2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol

C19H17F5N4O3S — CID 163234114

IUPAC2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2C(F)(F)F)CC1
InChIInChI=1S/C19H17F5N4O3S/c1-32(30,31)27-4-2-26(3-5-27)16-6-11-10-25-28(15(11)9-13(16)19(22,23)24)12-7-14(20)18(21)17(29)8-12/h6-10,29H,2-5H2,1H3
InChIKeyPIYLUTLVUMHOPD-UHFFFAOYSA-N
MW476.43 g/mol
LogP3.11
Rot. Bonds3

About 2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol

2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol (PubChem CID 163234114) has the molecular formula C19H17F5N4O3S and a molecular weight of 476.43 g/mol. Its IUPAC name is 2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol.

Molecular Properties

Compound Name2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol
PubChem CID163234114
Molecular FormulaC19H17F5N4O3S
Molecular Weight476.43 g/mol
Exact Mass476.09
IUPAC Name2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2C(F)(F)F)CC1
InChIInChI=1S/C19H17F5N4O3S/c1-32(30,31)27-4-2-26(3-5-27)16-6-11-10-25-28(15(11)9-13(16)19(22,23)24)12-7-14(20)18(21)17(29)8-12/h6-10,29H,2-5H2,1H3
InChIKeyPIYLUTLVUMHOPD-UHFFFAOYSA-N
XLogP3.11
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol?
The IUPAC name of 2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol (CID 163234114) is 2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol.
What is the SMILES notation for 2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol?
The canonical SMILES for 2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol is CS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2C(F)(F)F)CC1.
What is the InChIKey of 2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol?
The InChIKey is PIYLUTLVUMHOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N4O3S/c1-32(30,31)27-4-2-26(3-5-27)16-6-11-10-25-28(15(11)9-13(16)19(22,23)24)12-7-14(20)18(21)17(29)8-12/h6-10,29H,2-5H2,1H3.
What are the key properties of 2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol?
2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol has a molecular weight of 476.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol is sourced from PubChem (CID 163234114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).