2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile

C22H22ClFN4O — CID 25161227

IUPAC2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile
SMILESCN1CCC(COC(C#N)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN4O/c1-28-8-6-22(7-9-28,16-2-4-18(24)5-3-16)14-29-20(12-25)19-11-17(23)10-15-13-26-27-21(15)19/h2-5,10-11,13,20H,6-9,14H2,1H3,(H,26,27)
InChIKeyWGPPAIWSDPHQPW-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.60
Rot. Bonds5

About 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile

2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile (PubChem CID 25161227) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile
PubChem CID25161227
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile
SMILESCN1CCC(COC(C#N)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN4O/c1-28-8-6-22(7-9-28,16-2-4-18(24)5-3-16)14-29-20(12-25)19-11-17(23)10-15-13-26-27-21(15)19/h2-5,10-11,13,20H,6-9,14H2,1H3,(H,26,27)
InChIKeyWGPPAIWSDPHQPW-UHFFFAOYSA-N
XLogP4.60
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile?
The IUPAC name of 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile (CID 25161227) is 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile.
What is the SMILES notation for 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile?
The canonical SMILES for 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile is CN1CCC(COC(C#N)c2cc(Cl)cc3cn[nH]c23)(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile?
The InChIKey is WGPPAIWSDPHQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-28-8-6-22(7-9-28,16-2-4-18(24)5-3-16)14-29-20(12-25)19-11-17(23)10-15-13-26-27-21(15)19/h2-5,10-11,13,20H,6-9,14H2,1H3,(H,26,27).
What are the key properties of 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile?
2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile has a molecular weight of 412.90 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]acetonitrile is sourced from PubChem (CID 25161227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).