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3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole

C24H26F2N6O3S — CID 58057782

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(N2CCC(n3cc(F)c4c(Cc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)no1
InChIInChI=1S/C24H26F2N6O3S/c1-14(2)23-29-24(30-35-23)31-8-6-16(7-9-31)32-12-19(26)21-20(27-13-28-22(21)32)10-15-4-5-17(11-18(15)25)36(3,33)34/h4-5,11-14,16H,6-10H2,1-3H3
InChIKeyKBCWUPCZIMIVKB-UHFFFAOYSA-N
MW516.57 g/mol
LogP4.05
Rot. Bonds6

About 3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole

3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 58057782) has the molecular formula C24H26F2N6O3S and a molecular weight of 516.57 g/mol. Its IUPAC name is 3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID58057782
Molecular FormulaC24H26F2N6O3S
Molecular Weight516.57 g/mol
Exact Mass516.18
IUPAC Name3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(N2CCC(n3cc(F)c4c(Cc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)no1
InChIInChI=1S/C24H26F2N6O3S/c1-14(2)23-29-24(30-35-23)31-8-6-16(7-9-31)32-12-19(26)21-20(27-13-28-22(21)32)10-15-4-5-17(11-18(15)25)36(3,33)34/h4-5,11-14,16H,6-10H2,1-3H3
InChIKeyKBCWUPCZIMIVKB-UHFFFAOYSA-N
XLogP4.05
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole (CID 58057782) is 3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(N2CCC(n3cc(F)c4c(Cc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)no1.
What is the InChIKey of 3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is KBCWUPCZIMIVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O3S/c1-14(2)23-29-24(30-35-23)31-8-6-16(7-9-31)32-12-19(26)21-20(27-13-28-22(21)32)10-15-4-5-17(11-18(15)25)36(3,33)34/h4-5,11-14,16H,6-10H2,1-3H3.
What are the key properties of 3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 516.57 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 58057782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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