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

C17H20ClF2N3O2 — CID 134373349

IUPAC1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C17H20ClF2N3O2/c1-2-14(24)23-5-3-11(4-6-23)17(19,20)16(25)13-8-12(18)7-10-9-21-22-15(10)13/h7-9,11,16,25H,2-6H2,1H3,(H,21,22)
InChIKeyMXHVSNIFJVODEB-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.53
Rot. Bonds4

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

1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one (PubChem CID 134373349) has the molecular formula C17H20ClF2N3O2 and a molecular weight of 371.82 g/mol. Its IUPAC name is 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one
PubChem CID134373349
Molecular FormulaC17H20ClF2N3O2
Molecular Weight371.82 g/mol
Exact Mass371.12
IUPAC Name1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C17H20ClF2N3O2/c1-2-14(24)23-5-3-11(4-6-23)17(19,20)16(25)13-8-12(18)7-10-9-21-22-15(10)13/h7-9,11,16,25H,2-6H2,1H3,(H,21,22)
InChIKeyMXHVSNIFJVODEB-UHFFFAOYSA-N
XLogP3.53
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.53
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]propan-1-one 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
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
4-[[1-(5-chloro-1H-indazol-7-yl)-2-fluoroethoxy]methyl]-4-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 67404697

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]propan-1-one?
The IUPAC name of 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one (CID 134373349) is 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is MXHVSNIFJVODEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N3O2/c1-2-14(24)23-5-3-11(4-6-23)17(19,20)16(25)13-8-12(18)7-10-9-21-22-15(10)13/h7-9,11,16,25H,2-6H2,1H3,(H,21,22).
What are the key properties of 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one?
1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]propan-1-one has a molecular weight of 371.82 g/mol, XLogP of 3.53, 4 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]propan-1-one is sourced from PubChem (CID 134373349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).