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

C24H24F2N6O3 — CID 58057719

IUPAC3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
SMILESCC(C)c1noc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)O)cc5F)ncnc43)CC2)n1
InChIInChI=1S/C24H24F2N6O3/c1-13(2)21-29-24(35-30-21)31-7-5-16(6-8-31)32-11-18(26)20-19(27-12-28-22(20)32)10-14-3-4-15(23(33)34)9-17(14)25/h3-4,9,11-13,16H,5-8,10H2,1-2H3,(H,33,34)
InChIKeyHQLAVLPXIQCILA-UHFFFAOYSA-N
MW482.49 g/mol
LogP4.35
Rot. Bonds6

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

3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid (PubChem CID 58057719) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
PubChem CID58057719
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid
SMILESCC(C)c1noc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)O)cc5F)ncnc43)CC2)n1
InChIInChI=1S/C24H24F2N6O3/c1-13(2)21-29-24(35-30-21)31-7-5-16(6-8-31)32-11-18(26)20-19(27-12-28-22(20)32)10-14-3-4-15(23(33)34)9-17(14)25/h3-4,9,11-13,16H,5-8,10H2,1-2H3,(H,33,34)
InChIKeyHQLAVLPXIQCILA-UHFFFAOYSA-N
XLogP4.35
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid (CID 58057719) is 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid is CC(C)c1noc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)O)cc5F)ncnc43)CC2)n1.
What is the InChIKey of 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid?
The InChIKey is HQLAVLPXIQCILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-13(2)21-29-24(35-30-21)31-7-5-16(6-8-31)32-11-18(26)20-19(27-12-28-22(20)32)10-14-3-4-15(23(33)34)9-17(14)25/h3-4,9,11-13,16H,5-8,10H2,1-2H3,(H,33,34).
What are the key properties of 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid?
3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid has a molecular weight of 482.49 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-fluoro-7-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 58057719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).