1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole

C22H26F2N4O — CID 126952840

IUPAC1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole
SMILESFC(F)Cn1ccc2c(OC3CCN(Cc4cnn5c4CCC5)CC3)cccc21
InChIInChI=1S/C22H26F2N4O/c23-22(24)15-27-12-8-18-20(27)3-1-5-21(18)29-17-6-10-26(11-7-17)14-16-13-25-28-9-2-4-19(16)28/h1,3,5,8,12-13,17,22H,2,4,6-7,9-11,14-15H2
InChIKeyAKYANQQMXBMJHE-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.09
Rot. Bonds6

About 1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole

1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole (PubChem CID 126952840) has the molecular formula C22H26F2N4O and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole
PubChem CID126952840
Molecular FormulaC22H26F2N4O
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole
SMILESFC(F)Cn1ccc2c(OC3CCN(Cc4cnn5c4CCC5)CC3)cccc21
InChIInChI=1S/C22H26F2N4O/c23-22(24)15-27-12-8-18-20(27)3-1-5-21(18)29-17-6-10-26(11-7-17)14-16-13-25-28-9-2-4-19(16)28/h1,3,5,8,12-13,17,22H,2,4,6-7,9-11,14-15H2
InChIKeyAKYANQQMXBMJHE-UHFFFAOYSA-N
XLogP4.09
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 126952560
5-[[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 126952873
2-[[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 126952869
4-[[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 126952881
6-[[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-1-methylpiperidin-2-one
CID 126952834
4-[1-(6-cyclopropylpyridazin-3-yl)piperidin-4-yl]oxy-1-(2,2-difluoroethyl)indole
CID 126952819
[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]-pyrazin-2-ylmethanone
CID 126952735
1-(2,2-difluoroethyl)-4-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]oxyindole
CID 126952788
5-[4-[1-(2,2-difluoroethyl)indol-4-yl]oxypiperidin-1-yl]pyrazine-2-carbonitrile
CID 126952930
2-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 126952627
2-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]oxazole
CID 126952626
4-[[4-[1-(cyclopropylmethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-1,3-oxazole
CID 126952428

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole?
The IUPAC name of 1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole (CID 126952840) is 1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole is FC(F)Cn1ccc2c(OC3CCN(Cc4cnn5c4CCC5)CC3)cccc21.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole?
The InChIKey is AKYANQQMXBMJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O/c23-22(24)15-27-12-8-18-20(27)3-1-5-21(18)29-17-6-10-26(11-7-17)14-16-13-25-28-9-2-4-19(16)28/h1,3,5,8,12-13,17,22H,2,4,6-7,9-11,14-15H2.
What are the key properties of 1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole?
1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole has a molecular weight of 400.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)piperidin-4-yl]oxyindole is sourced from PubChem (CID 126952840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).