6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one

C21H22F2N4O3 — CID 126952728

IUPAC6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)N2CCC(Oc3cccc4c3ccn4CC(F)F)CC2)ccc1=O
InChIInChI=1S/C21H22F2N4O3/c1-25-20(28)6-5-16(24-25)21(29)26-10-7-14(8-11-26)30-18-4-2-3-17-15(18)9-12-27(17)13-19(22)23/h2-6,9,12,14,19H,7-8,10-11,13H2,1H3
InChIKeyPLMLYDNTJCLVBO-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.68
Rot. Bonds5

About 6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one

6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one (PubChem CID 126952728) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one
PubChem CID126952728
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)N2CCC(Oc3cccc4c3ccn4CC(F)F)CC2)ccc1=O
InChIInChI=1S/C21H22F2N4O3/c1-25-20(28)6-5-16(24-25)21(29)26-10-7-14(8-11-26)30-18-4-2-3-17-15(18)9-12-27(17)13-19(22)23/h2-6,9,12,14,19H,7-8,10-11,13H2,1H3
InChIKeyPLMLYDNTJCLVBO-UHFFFAOYSA-N
XLogP2.68
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]-pyrazin-2-ylmethanone
CID 126952735
6-[4-[1-(cyclopropylmethyl)indol-4-yl]oxypiperidin-1-yl]-2-methylpyridazin-3-one
CID 126952470
[4-(1-cyclopentylindol-4-yl)oxypiperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 126952991
(5-methyl-1H-pyrazol-3-yl)-[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methanone
CID 126952507
6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]-2,5-dimethylpyrazolo[3,4-d]pyrimidin-4-one
CID 126952953
6-(4-hydroxypiperidine-1-carbonyl)-2-methylpyridazin-3-one
CID 43391811
[4-[1-(cyclopropylmethyl)indol-4-yl]oxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 126952327
2-[[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 126952869
4-[1-(6-cyclopropylpyridazin-3-yl)piperidin-4-yl]oxy-1-(2,2-difluoroethyl)indole
CID 126952819
4-[[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 126952881
5-[[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 126952873
1-(2,2-difluoroethyl)-4-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]oxyindole
CID 126952788

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one (CID 126952728) is 6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one is Cn1nc(C(=O)N2CCC(Oc3cccc4c3ccn4CC(F)F)CC2)ccc1=O.
What is the InChIKey of 6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one?
The InChIKey is PLMLYDNTJCLVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3/c1-25-20(28)6-5-16(24-25)21(29)26-10-7-14(8-11-26)30-18-4-2-3-17-15(18)9-12-27(17)13-19(22)23/h2-6,9,12,14,19H,7-8,10-11,13H2,1H3.
What are the key properties of 6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one?
6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one has a molecular weight of 416.43 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidine-1-carbonyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 126952728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).