1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole

C22H25F2N3O3S — CID 67616542

IUPAC1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole
SMILESCC(F)(F)CN1CCC(Oc2ccc(-n3ccc4cc(S(C)(=O)=O)ccc43)nc2)CC1
InChIInChI=1S/C22H25F2N3O3S/c1-22(23,24)15-26-10-8-17(9-11-26)30-18-3-6-21(25-14-18)27-12-7-16-13-19(31(2,28)29)4-5-20(16)27/h3-7,12-14,17H,8-11,15H2,1-2H3
InChIKeySJFHOCJUOODYRO-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.93
Rot. Bonds6

About 1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole

1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole (PubChem CID 67616542) has the molecular formula C22H25F2N3O3S and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole.

Molecular Properties

Compound Name1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole
PubChem CID67616542
Molecular FormulaC22H25F2N3O3S
Molecular Weight449.52 g/mol
Exact Mass449.16
IUPAC Name1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole
SMILESCC(F)(F)CN1CCC(Oc2ccc(-n3ccc4cc(S(C)(=O)=O)ccc43)nc2)CC1
InChIInChI=1S/C22H25F2N3O3S/c1-22(23,24)15-26-10-8-17(9-11-26)30-18-3-6-21(25-14-18)27-12-7-16-13-19(31(2,28)29)4-5-20(16)27/h3-7,12-14,17H,8-11,15H2,1-2H3
InChIKeySJFHOCJUOODYRO-UHFFFAOYSA-N
XLogP3.93
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole?
The IUPAC name of 1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole (CID 67616542) is 1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole.
What is the SMILES notation for 1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole?
The canonical SMILES for 1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole is CC(F)(F)CN1CCC(Oc2ccc(-n3ccc4cc(S(C)(=O)=O)ccc43)nc2)CC1.
What is the InChIKey of 1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole?
The InChIKey is SJFHOCJUOODYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3S/c1-22(23,24)15-26-10-8-17(9-11-26)30-18-3-6-21(25-14-18)27-12-7-16-13-19(31(2,28)29)4-5-20(16)27/h3-7,12-14,17H,8-11,15H2,1-2H3.
What are the key properties of 1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole?
1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole has a molecular weight of 449.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(2,2-difluoropropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylindole is sourced from PubChem (CID 67616542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).