1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone

C17H19ClF3N3O3 — CID 134373854

IUPAC1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C17H19ClF3N3O3/c1-27-8-12(25)24-4-2-10(3-5-24)17(20,21)16(26)13-14(19)11(18)6-9-7-22-23-15(9)13/h6-7,10,16,26H,2-5,8H2,1H3,(H,22,23)
InChIKeyWFOSSQMCJALEQC-UHFFFAOYSA-N
MW405.80 g/mol
LogP2.91
Rot. Bonds5

About 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone

1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 134373854) has the molecular formula C17H19ClF3N3O3 and a molecular weight of 405.80 g/mol. Its IUPAC name is 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone
PubChem CID134373854
Molecular FormulaC17H19ClF3N3O3
Molecular Weight405.80 g/mol
Exact Mass405.11
IUPAC Name1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C17H19ClF3N3O3/c1-27-8-12(25)24-4-2-10(3-5-24)17(20,21)16(26)13-14(19)11(18)6-9-7-22-23-15(9)13/h6-7,10,16,26H,2-5,8H2,1H3,(H,22,23)
InChIKeyWFOSSQMCJALEQC-UHFFFAOYSA-N
XLogP2.91
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-Chloro-1h-indazol-7-yl)-2-((4-(4-fluorophenyl)-1-methylpiperidin-4-yl)methoxy)-n,n-dimethylacetamide trifluoroacetic acid salt
CID 25161094
2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]-N,N-dimethylacetamide
CID 25161095
4-[[1-(5-chloro-1H-indazol-7-yl)-2-(dimethylamino)-2-oxoethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 67403492
4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 67404697
4-[1-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 67405140
butyl 4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 68842900
1-[4-[(1S)-1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 134373235
1-[(1R,5S)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone
CID 134373241
methyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate
CID 134373242
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-methylpiperidine-1-carboxamide
CID 134373249
4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 134373258
[4-[1-(5-chloro-6-fluoro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]piperidin-1-yl]-phenylmethanone
CID 134373271

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone (CID 134373854) is 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is WFOSSQMCJALEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3O3/c1-27-8-12(25)24-4-2-10(3-5-24)17(20,21)16(26)13-14(19)11(18)6-9-7-22-23-15(9)13/h6-7,10,16,26H,2-5,8H2,1H3,(H,22,23).
What are the key properties of 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 405.80 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 134373854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).