2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride

C22H13ClF5N3O — CID 46888442

IUPAC2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F
InChIInChI=1S/C22H12F5N3O.ClH/c23-17-3-5-18(6-4-17)30-20-8-2-16(10-14(20)12-29-30)21(31,22(25,26)27)15-1-7-19(24)13(9-15)11-28;/h1-10,12,31H;1H
InChIKeyQYNMPURVXKKBFJ-UHFFFAOYSA-N
MW465.81 g/mol
LogP5.40
Rot. Bonds3

About 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride

2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride (PubChem CID 46888442) has the molecular formula C22H13ClF5N3O and a molecular weight of 465.81 g/mol. Its IUPAC name is 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride
PubChem CID46888442
Molecular FormulaC22H13ClF5N3O
Molecular Weight465.81 g/mol
Exact Mass465.07
IUPAC Name2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F
InChIInChI=1S/C22H12F5N3O.ClH/c23-17-3-5-18(6-4-17)30-20-8-2-16(10-14(20)12-29-30)21(31,22(25,26)27)15-1-7-19(24)13(9-15)11-28;/h1-10,12,31H;1H
InChIKeyQYNMPURVXKKBFJ-UHFFFAOYSA-N
XLogP5.40
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.81
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride?
The IUPAC name of 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride (CID 46888442) is 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride is Cl.N#Cc1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride?
The InChIKey is QYNMPURVXKKBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F5N3O.ClH/c23-17-3-5-18(6-4-17)30-20-8-2-16(10-14(20)12-29-30)21(31,22(25,26)27)15-1-7-19(24)13(9-15)11-28;/h1-10,12,31H;1H.
What are the key properties of 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride?
2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride has a molecular weight of 465.81 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 46888442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).