1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone

C24H31FN6O3 — CID 71089473

IUPAC1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone
SMILESCCc1nn(-c2noc(C3CCN(CC4CCN(C(=O)CO)CC4)CC3)n2)c2c(F)cccc12
InChIInChI=1S/C24H31FN6O3/c1-2-20-18-4-3-5-19(25)22(18)31(27-20)24-26-23(34-28-24)17-8-10-29(11-9-17)14-16-6-12-30(13-7-16)21(33)15-32/h3-5,16-17,32H,2,6-15H2,1H3
InChIKeyKSRNURQSWQDXOM-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.52
Rot. Bonds6

About 1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 71089473) has the molecular formula C24H31FN6O3 and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID71089473
Molecular FormulaC24H31FN6O3
Molecular Weight470.55 g/mol
Exact Mass470.24
IUPAC Name1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone
SMILESCCc1nn(-c2noc(C3CCN(CC4CCN(C(=O)CO)CC4)CC3)n2)c2c(F)cccc12
InChIInChI=1S/C24H31FN6O3/c1-2-20-18-4-3-5-19(25)22(18)31(27-20)24-26-23(34-28-24)17-8-10-29(11-9-17)14-16-6-12-30(13-7-16)21(33)15-32/h3-5,16-17,32H,2,6-15H2,1H3
InChIKeyKSRNURQSWQDXOM-UHFFFAOYSA-N
XLogP2.52
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone (CID 71089473) is 1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone is CCc1nn(-c2noc(C3CCN(CC4CCN(C(=O)CO)CC4)CC3)n2)c2c(F)cccc12.
What is the InChIKey of 1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is KSRNURQSWQDXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O3/c1-2-20-18-4-3-5-19(25)22(18)31(27-20)24-26-23(34-28-24)17-8-10-29(11-9-17)14-16-6-12-30(13-7-16)21(33)15-32/h3-5,16-17,32H,2,6-15H2,1H3.
What are the key properties of 1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 470.55 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-(3-ethyl-7-fluoroindazol-1-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 71089473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).