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'}

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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).