4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid

C24H26FN3O4 — CID 122573827

IUPAC4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESCC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)O)CC3(C)C)oc12
InChIInChI=1S/C24H26FN3O4/c1-14(2)17-11-18(15-5-7-16(25)8-6-15)26-19-12-20(32-21(17)19)22(29)28-10-9-27(23(30)31)13-24(28,3)4/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,30,31)
InChIKeySJNCPEHWHDTKQY-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.97
Rot. Bonds3

About 4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid

4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (PubChem CID 122573827) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
PubChem CID122573827
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESCC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)O)CC3(C)C)oc12
InChIInChI=1S/C24H26FN3O4/c1-14(2)17-11-18(15-5-7-16(25)8-6-15)26-19-12-20(32-21(17)19)22(29)28-10-9-27(23(30)31)13-24(28,3)4/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,30,31)
InChIKeySJNCPEHWHDTKQY-UHFFFAOYSA-N
XLogP4.97
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (CID 122573827) is 4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is CC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)O)CC3(C)C)oc12.
What is the InChIKey of 4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The InChIKey is SJNCPEHWHDTKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-14(2)17-11-18(15-5-7-16(25)8-6-15)26-19-12-20(32-21(17)19)22(29)28-10-9-27(23(30)31)13-24(28,3)4/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,30,31).
What are the key properties of 4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid has a molecular weight of 439.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 122573827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).