3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile

C23H24ClFN4O — CID 25161341

IUPAC3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile
SMILESCN1CCC(COC(CC#N)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24ClFN4O/c1-29-10-7-23(8-11-29,17-2-4-19(25)5-3-17)15-30-21(6-9-26)20-13-18(24)12-16-14-27-28-22(16)20/h2-5,12-14,21H,6-8,10-11,15H2,1H3,(H,27,28)
InChIKeyUXLUOFNNAUCUME-UHFFFAOYSA-N
MW426.92 g/mol
LogP4.99
Rot. Bonds6

About 3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile

3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile (PubChem CID 25161341) has the molecular formula C23H24ClFN4O and a molecular weight of 426.92 g/mol. Its IUPAC name is 3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile.

Molecular Properties

Compound Name3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile
PubChem CID25161341
Molecular FormulaC23H24ClFN4O
Molecular Weight426.92 g/mol
Exact Mass426.16
IUPAC Name3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile
SMILESCN1CCC(COC(CC#N)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24ClFN4O/c1-29-10-7-23(8-11-29,17-2-4-19(25)5-3-17)15-30-21(6-9-26)20-13-18(24)12-16-14-27-28-22(16)20/h2-5,12-14,21H,6-8,10-11,15H2,1H3,(H,27,28)
InChIKeyUXLUOFNNAUCUME-UHFFFAOYSA-N
XLogP4.99
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile?
The IUPAC name of 3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile (CID 25161341) is 3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile.
What is the SMILES notation for 3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile?
The canonical SMILES for 3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile is CN1CCC(COC(CC#N)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile?
The InChIKey is UXLUOFNNAUCUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O/c1-29-10-7-23(8-11-29,17-2-4-19(25)5-3-17)15-30-21(6-9-26)20-13-18(24)12-16-14-27-28-22(16)20/h2-5,12-14,21H,6-8,10-11,15H2,1H3,(H,27,28).
What are the key properties of 3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile?
3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile has a molecular weight of 426.92 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indazol-7-yl)-3-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]propanenitrile is sourced from PubChem (CID 25161341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).