2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid

C20H23FN2O4 — CID 171710037

IUPAC2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid
SMILESO=C(O)c1cc(CC2CCN(CCc3cccnc3)C2)ccc1F.O=CO
InChIInChI=1S/C19H21FN2O2.CH2O2/c20-18-4-3-15(11-17(18)19(23)24)10-16-6-9-22(13-16)8-5-14-2-1-7-21-12-14;2-1-3/h1-4,7,11-12,16H,5-6,8-10,13H2,(H,23,24);1H,(H,2,3)
InChIKeyLPMQYXWANBTHPU-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.73
Rot. Bonds6

About 2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid

2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid (PubChem CID 171710037) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid.

Molecular Properties

Compound Name2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid
PubChem CID171710037
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid
SMILESO=C(O)c1cc(CC2CCN(CCc3cccnc3)C2)ccc1F.O=CO
InChIInChI=1S/C19H21FN2O2.CH2O2/c20-18-4-3-15(11-17(18)19(23)24)10-16-6-9-22(13-16)8-5-14-2-1-7-21-12-14;2-1-3/h1-4,7,11-12,16H,5-6,8-10,13H2,(H,23,24);1H,(H,2,3)
InChIKeyLPMQYXWANBTHPU-UHFFFAOYSA-N
XLogP2.73
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

formic acid;methyl 5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate
CID 172896748
3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]propanoic acid
CID 63262981
2-[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]ethanol
CID 115647965
2-fluoro-5-[[1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid;formic acid
CID 171707823
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 95570929
[1-(2-pyridin-3-ylethyl)piperidin-3-yl]methanol
CID 63262723
2-methyl-N-[[1-(2-pyridin-3-ylethyl)piperidin-4-yl]methyl]propan-1-amine
CID 63849817
4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70736736
2-hydroxy-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone
CID 110269394
1-(2-pyridin-3-ylethyl)piperidin-3-ol
CID 63262678
3-(2-pyrrolidin-1-ylethyl)pyridine
CID 23273673
3-[(1-ethylpiperidin-4-yl)methyl]pyridine
CID 95821334

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid?
The IUPAC name of 2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid (CID 171710037) is 2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid.
What is the SMILES notation for 2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid?
The canonical SMILES for 2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid is O=C(O)c1cc(CC2CCN(CCc3cccnc3)C2)ccc1F.O=CO.
What is the InChIKey of 2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid?
The InChIKey is LPMQYXWANBTHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2.CH2O2/c20-18-4-3-15(11-17(18)19(23)24)10-16-6-9-22(13-16)8-5-14-2-1-7-21-12-14;2-1-3/h1-4,7,11-12,16H,5-6,8-10,13H2,(H,23,24);1H,(H,2,3).
What are the key properties of 2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid?
2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid has a molecular weight of 374.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[1-(2-pyridin-3-ylethyl)pyrrolidin-3-yl]methyl]benzoic acid;formic acid is sourced from PubChem (CID 171710037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).