6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid

C23H29FN2O3 — CID 121250703

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)O)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C23H29FN2O3/c1-14(2)13-29-18-9-16(8-17(24)10-18)20-7-6-19(22(27)28)21(25-20)26-12-15(3)11-23(26,4)5/h6-10,14-15H,11-13H2,1-5H3,(H,27,28)/t15-/m0/s1
InChIKeyQEDJPOBUNDAJDA-HNNXBMFYSA-N
MW400.49 g/mol
LogP5.25
Rot. Bonds6

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 121250703) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID121250703
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)O)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C23H29FN2O3/c1-14(2)13-29-18-9-16(8-17(24)10-18)20-7-6-19(22(27)28)21(25-20)26-12-15(3)11-23(26,4)5/h6-10,14-15H,11-13H2,1-5H3,(H,27,28)/t15-/m0/s1
InChIKeyQEDJPOBUNDAJDA-HNNXBMFYSA-N
XLogP5.25
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 121250703) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid is CC(C)COc1cc(F)cc(-c2ccc(C(=O)O)c(N3C[C@@H](C)CC3(C)C)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is QEDJPOBUNDAJDA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-14(2)13-29-18-9-16(8-17(24)10-18)20-7-6-19(22(27)28)21(25-20)26-12-15(3)11-23(26,4)5/h6-10,14-15H,11-13H2,1-5H3,(H,27,28)/t15-/m0/s1.
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 400.49 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 121250703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).