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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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).