1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine

C22H27FN4O3S — CID 67615684

IUPAC1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine
SMILESCC(C)(F)CN1CCC(Oc2ccc(-n3ccc4cc(S(C)(=O)=O)cnc43)nc2)CC1
InChIInChI=1S/C22H27FN4O3S/c1-22(2,23)15-26-9-7-17(8-10-26)30-18-4-5-20(24-13-18)27-11-6-16-12-19(31(3,28)29)14-25-21(16)27/h4-6,11-14,17H,7-10,15H2,1-3H3
InChIKeyTZROTPSMCBDHAX-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.42
Rot. Bonds6

About 1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine

1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine (PubChem CID 67615684) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine
PubChem CID67615684
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine
SMILESCC(C)(F)CN1CCC(Oc2ccc(-n3ccc4cc(S(C)(=O)=O)cnc43)nc2)CC1
InChIInChI=1S/C22H27FN4O3S/c1-22(2,23)15-26-9-7-17(8-10-26)30-18-4-5-20(24-13-18)27-11-6-16-12-19(31(3,28)29)14-25-21(16)27/h4-6,11-14,17H,7-10,15H2,1-3H3
InChIKeyTZROTPSMCBDHAX-UHFFFAOYSA-N
XLogP3.42
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine (CID 67615684) is 1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine is CC(C)(F)CN1CCC(Oc2ccc(-n3ccc4cc(S(C)(=O)=O)cnc43)nc2)CC1.
What is the InChIKey of 1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is TZROTPSMCBDHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-22(2,23)15-26-9-7-17(8-10-26)30-18-4-5-20(24-13-18)27-11-6-16-12-19(31(3,28)29)14-25-21(16)27/h4-6,11-14,17H,7-10,15H2,1-3H3.
What are the key properties of 1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine?
1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 446.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]oxy-2-pyridinyl]-5-methylsulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67615684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).