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

C16H18ClF2N3O2 — CID 134373385

IUPAC1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C16H18ClF2N3O2/c1-9(23)22-4-2-11(3-5-22)16(18,19)15(24)13-7-12(17)6-10-8-20-21-14(10)13/h6-8,11,15,24H,2-5H2,1H3,(H,20,21)
InChIKeyPPURLOJUPKXUAS-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.14
Rot. Bonds3

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

1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone (PubChem CID 134373385) has the molecular formula C16H18ClF2N3O2 and a molecular weight of 357.79 g/mol. Its IUPAC name is 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone
PubChem CID134373385
Molecular FormulaC16H18ClF2N3O2
Molecular Weight357.79 g/mol
Exact Mass357.11
IUPAC Name1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C16H18ClF2N3O2/c1-9(23)22-4-2-11(3-5-22)16(18,19)15(24)13-7-12(17)6-10-8-20-21-14(10)13/h6-8,11,15,24H,2-5H2,1H3,(H,20,21)
InChIKeyPPURLOJUPKXUAS-UHFFFAOYSA-N
XLogP3.14
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

5-chloro-7-[2,2-difluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indazole
CID 25159526
5-chloro-7-[2-fluoro-1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-1H-indazole
CID 25161224
tert-butyl 4-[[(1S)-1-(5-chloro-1H-indazol-7-yl)ethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 57545928
tert-butyl 4-[[(1R)-1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 57545937
2-(5-chloro-1H-indazol-7-yl)-2-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethanol
CID 57545971
tert-Butyl 4-((1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy)methyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 57545991
(R)-tert-Butyl 4-((1-(5-chloro-1H-indazol-7-yl)ethoxy)methyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 57546011
tert-Butyl 4-((1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy)methyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 57546100
(+/-)-tert-Butyl 4-((1-(5-chloro-1H-indazol-7-yl)ethoxy)methyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 57546106
tert-butyl 4-[[(1S)-1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 57546239
4-[[1-(5-chloro-1H-indazol-7-yl)-2-methoxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 67404446
4-[[1-(5-chloro-1H-indazol-7-yl)-2-hydroxyethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 67404577

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone (CID 134373385) is 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone?
The InChIKey is PPURLOJUPKXUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2N3O2/c1-9(23)22-4-2-11(3-5-22)16(18,19)15(24)13-7-12(17)6-10-8-20-21-14(10)13/h6-8,11,15,24H,2-5H2,1H3,(H,20,21).
What are the key properties of 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone?
1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone has a molecular weight of 357.79 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134373385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).