2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid

C21H21N3O3 — CID 124952501

IUPAC2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN2CC[C@@H](Cc3cnccn3)C2)o1
InChIInChI=1S/C21H21N3O3/c25-21(26)19-4-2-1-3-18(19)20-6-5-17(27-20)14-24-10-7-15(13-24)11-16-12-22-8-9-23-16/h1-6,8-9,12,15H,7,10-11,13-14H2,(H,25,26)/t15-/m0/s1
InChIKeyDOWNWJRJXQTNSY-HNNXBMFYSA-N
MW363.42 g/mol
LogP3.50
Rot. Bonds6

About 2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid

2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid (PubChem CID 124952501) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
PubChem CID124952501
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN2CC[C@@H](Cc3cnccn3)C2)o1
InChIInChI=1S/C21H21N3O3/c25-21(26)19-4-2-1-3-18(19)20-6-5-17(27-20)14-24-10-7-15(13-24)11-16-12-22-8-9-23-16/h1-6,8-9,12,15H,7,10-11,13-14H2,(H,25,26)/t15-/m0/s1
InChIKeyDOWNWJRJXQTNSY-HNNXBMFYSA-N
XLogP3.50
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 125016959
2-[5-[[3-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 110097051
1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036361
2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 110097255
2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 125007773
2-[5-[(pyridin-3-ylamino)methyl]furan-2-yl]benzoic acid
CID 155983211
2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 110097069
2-[5-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzonitrile
CID 99953712
[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 129454097
2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124952709
2-[5-[[(2S)-2-carbamoyl-2-methylmorpholin-4-yl]methyl]furan-2-yl]benzoic acid
CID 124969662
2-[[1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 146146648

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid (CID 124952501) is 2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN2CC[C@@H](Cc3cnccn3)C2)o1.
What is the InChIKey of 2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
The InChIKey is DOWNWJRJXQTNSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-21(26)19-4-2-1-3-18(19)20-6-5-17(27-20)14-24-10-7-15(13-24)11-16-12-22-8-9-23-16/h1-6,8-9,12,15H,7,10-11,13-14H2,(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid has a molecular weight of 363.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 124952501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).