4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C22H20ClFN4O3 — CID 67403822

IUPAC4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESN#CC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C22H20ClFN4O3/c23-16-9-14-12-26-27-20(14)18(10-16)19(11-25)31-13-22(15-1-3-17(24)4-2-15)5-7-28(8-6-22)21(29)30/h1-4,9-10,12,19H,5-8,13H2,(H,26,27)(H,29,30)
InChIKeyWVFRLQFDOFLECU-UHFFFAOYSA-N
MW442.88 g/mol
LogP4.65
Rot. Bonds5

About 4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid

4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 67403822) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is 4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID67403822
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESN#CC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C22H20ClFN4O3/c23-16-9-14-12-26-27-20(14)18(10-16)19(11-25)31-13-22(15-1-3-17(24)4-2-15)5-7-28(8-6-22)21(29)30/h1-4,9-10,12,19H,5-8,13H2,(H,26,27)(H,29,30)
InChIKeyWVFRLQFDOFLECU-UHFFFAOYSA-N
XLogP4.65
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 67403822) is 4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is N#CC(OCC1(c2ccc(F)cc2)CCN(C(=O)O)CC1)c1cc(Cl)cc2cn[nH]c12.
What is the InChIKey of 4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is WVFRLQFDOFLECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c23-16-9-14-12-26-27-20(14)18(10-16)19(11-25)31-13-22(15-1-3-17(24)4-2-15)5-7-28(8-6-22)21(29)30/h1-4,9-10,12,19H,5-8,13H2,(H,26,27)(H,29,30).
What are the key properties of 4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 442.88 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-1H-indazol-7-yl)-cyanomethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67403822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).