2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid

C21H20N4O2 — CID 124941885

IUPAC2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN2CCC[C@@H]2c2cnccn2)cn1
InChIInChI=1S/C21H20N4O2/c26-21(27)17-5-2-1-4-16(17)18-8-7-15(12-24-18)14-25-11-3-6-20(25)19-13-22-9-10-23-19/h1-2,4-5,7-10,12-13,20H,3,6,11,14H2,(H,26,27)/t20-/m1/s1
InChIKeyAQQYGWMPHBJJKP-HXUWFJFHSA-N
MW360.42 g/mol
LogP3.57
Rot. Bonds5

About 2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid

2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 124941885) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid
PubChem CID124941885
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN2CCC[C@@H]2c2cnccn2)cn1
InChIInChI=1S/C21H20N4O2/c26-21(27)17-5-2-1-4-16(17)18-8-7-15(12-24-18)14-25-11-3-6-20(25)19-13-22-9-10-23-19/h1-2,4-5,7-10,12-13,20H,3,6,11,14H2,(H,26,27)/t20-/m1/s1
InChIKeyAQQYGWMPHBJJKP-HXUWFJFHSA-N
XLogP3.57
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 124946594
3-[(2-pyrazin-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 110103100
2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]pyrazine
CID 73440222
2-[(2S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]pyrazine
CID 124971747
2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 95200148
2-[1-[(3,5-difluorophenyl)methyl]pyrrolidin-2-yl]pyrazine
CID 110103097
2-[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]pyridine
CID 95841459
2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 124980083
2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 110097148
2-[(2R)-1-(1-benzothiophen-2-ylmethyl)pyrrolidin-2-yl]pyrazine
CID 124961471
2-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 124975597
1-[[(2S)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]cyclohexan-1-ol
CID 124999609

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid (CID 124941885) is 2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN2CCC[C@@H]2c2cnccn2)cn1.
What is the InChIKey of 2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid?
The InChIKey is AQQYGWMPHBJJKP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20N4O2/c26-21(27)17-5-2-1-4-16(17)18-8-7-15(12-24-18)14-25-11-3-6-20(25)19-13-22-9-10-23-19/h1-2,4-5,7-10,12-13,20H,3,6,11,14H2,(H,26,27)/t20-/m1/s1.
What are the key properties of 2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid?
2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 360.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 124941885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).