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

C17H20ClF2N3O3 — CID 134373884

IUPAC1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C17H20ClF2N3O3/c1-26-9-14(24)23-4-2-11(3-5-23)17(19,20)16(25)13-7-12(18)6-10-8-21-22-15(10)13/h6-8,11,16,25H,2-5,9H2,1H3,(H,21,22)
InChIKeyUCGAKXFVOYJBGQ-UHFFFAOYSA-N
MW387.81 g/mol
LogP2.77
Rot. Bonds5

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

1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 134373884) has the molecular formula C17H20ClF2N3O3 and a molecular weight of 387.81 g/mol. Its IUPAC name is 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone
PubChem CID134373884
Molecular FormulaC17H20ClF2N3O3
Molecular Weight387.81 g/mol
Exact Mass387.12
IUPAC Name1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C17H20ClF2N3O3/c1-26-9-14(24)23-4-2-11(3-5-23)17(19,20)16(25)13-7-12(18)6-10-8-21-22-15(10)13/h6-8,11,16,25H,2-5,9H2,1H3,(H,21,22)
InChIKeyUCGAKXFVOYJBGQ-UHFFFAOYSA-N
XLogP2.77
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.81
LogP ≤ 52.77
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-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone (CID 134373884) is 1-[4-[2-(5-chloro-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-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone is COCC(=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]-2-methoxyethanone?
The InChIKey is UCGAKXFVOYJBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N3O3/c1-26-9-14(24)23-4-2-11(3-5-23)17(19,20)16(25)13-7-12(18)6-10-8-21-22-15(10)13/h6-8,11,16,25H,2-5,9H2,1H3,(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]-2-methoxyethanone?
1-[4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 387.81 g/mol, XLogP of 2.77, 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-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 134373884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).