2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid

C24H25N3O2 — CID 124980083

IUPAC2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
SMILESCNc1cccc([C@@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)n1
InChIInChI=1S/C24H25N3O2/c1-25-23-10-4-8-21(26-23)22-9-5-15-27(22)16-17-11-13-18(14-12-17)19-6-2-3-7-20(19)24(28)29/h2-4,6-8,10-14,22H,5,9,15-16H2,1H3,(H,25,26)(H,28,29)/t22-/m0/s1
InChIKeyMGFGDLFMLYBHNI-QFIPXVFZSA-N
MW387.48 g/mol
LogP4.83
Rot. Bonds6

About 2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid

2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 124980083) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
PubChem CID124980083
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
SMILESCNc1cccc([C@@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)n1
InChIInChI=1S/C24H25N3O2/c1-25-23-10-4-8-21(26-23)22-9-5-15-27(22)16-17-11-13-18(14-12-17)19-6-2-3-7-20(19)24(28)29/h2-4,6-8,10-14,22H,5,9,15-16H2,1H3,(H,25,26)(H,28,29)/t22-/m0/s1
InChIKeyMGFGDLFMLYBHNI-QFIPXVFZSA-N
XLogP4.83
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-[5-(hydroxymethyl)-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 110097148
2-[4-[[(2S)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 124964684
2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124951175
2-[5-[[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methyl]-2-pyridinyl]benzoic acid
CID 124941885
2-methyl-1-[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 95821484
2-[[2-[6-(acetamidomethyl)-2-pyridinyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 110107808
2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 110097069
N-[4-[[2-[6-[(4-chlorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 110254674
2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124973403
2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124952709
2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 95200148
6-[1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-N-pyridin-2-ylpyridin-2-amine
CID 110265127

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid (CID 124980083) is 2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid is CNc1cccc([C@@H]2CCCN2Cc2ccc(-c3ccccc3C(=O)O)cc2)n1.
What is the InChIKey of 2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is MGFGDLFMLYBHNI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-25-23-10-4-8-21(26-23)22-9-5-15-27(22)16-17-11-13-18(14-12-17)19-6-2-3-7-20(19)24(28)29/h2-4,6-8,10-14,22H,5,9,15-16H2,1H3,(H,25,26)(H,28,29)/t22-/m0/s1.
What are the key properties of 2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-2-[6-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 124980083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).