3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole

C23H23ClFN5O — CID 44578213

IUPAC3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole
SMILESCC(C)n1ccc2cc(N3CCC(c4nc(-c5ccc(F)cc5Cl)no4)CC3)cnc21
InChIInChI=1S/C23H23ClFN5O/c1-14(2)30-10-7-16-11-18(13-26-22(16)30)29-8-5-15(6-9-29)23-27-21(28-31-23)19-4-3-17(25)12-20(19)24/h3-4,7,10-15H,5-6,8-9H2,1-2H3
InChIKeyJFQSYCUGCCXESU-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.84
Rot. Bonds4

About 3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole

3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole (PubChem CID 44578213) has the molecular formula C23H23ClFN5O and a molecular weight of 439.92 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole
PubChem CID44578213
Molecular FormulaC23H23ClFN5O
Molecular Weight439.92 g/mol
Exact Mass439.16
IUPAC Name3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole
SMILESCC(C)n1ccc2cc(N3CCC(c4nc(-c5ccc(F)cc5Cl)no4)CC3)cnc21
InChIInChI=1S/C23H23ClFN5O/c1-14(2)30-10-7-16-11-18(13-26-22(16)30)29-8-5-15(6-9-29)23-27-21(28-31-23)19-4-3-17(25)12-20(19)24/h3-4,7,10-15H,5-6,8-9H2,1-2H3
InChIKeyJFQSYCUGCCXESU-UHFFFAOYSA-N
XLogP5.84
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole (CID 44578213) is 3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole is CC(C)n1ccc2cc(N3CCC(c4nc(-c5ccc(F)cc5Cl)no4)CC3)cnc21.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is JFQSYCUGCCXESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O/c1-14(2)30-10-7-16-11-18(13-26-22(16)30)29-8-5-15(6-9-29)23-27-21(28-31-23)19-4-3-17(25)12-20(19)24/h3-4,7,10-15H,5-6,8-9H2,1-2H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole?
3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 439.92 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-5-[1-(1-propan-2-ylpyrrolo[2,3-b]pyridin-5-yl)piperidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 44578213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).