2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid

C22H27N3O3 — CID 95527694

IUPAC2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid
SMILESCC(C)CN1CC[C@@H](CNC(=O)c2ccc(-c3ccccc3C(=O)O)nc2)C1
InChIInChI=1S/C22H27N3O3/c1-15(2)13-25-10-9-16(14-25)11-24-21(26)17-7-8-20(23-12-17)18-5-3-4-6-19(18)22(27)28/h3-8,12,15-16H,9-11,13-14H2,1-2H3,(H,24,26)(H,27,28)/t16-/m0/s1
InChIKeyWKLUUHKJRCDNRU-INIZCTEOSA-N
MW381.48 g/mol
LogP3.15
Rot. Bonds7

About 2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid

2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid (PubChem CID 95527694) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid
PubChem CID95527694
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid
SMILESCC(C)CN1CC[C@@H](CNC(=O)c2ccc(-c3ccccc3C(=O)O)nc2)C1
InChIInChI=1S/C22H27N3O3/c1-15(2)13-25-10-9-16(14-25)11-24-21(26)17-7-8-20(23-12-17)18-5-3-4-6-19(18)22(27)28/h3-8,12,15-16H,9-11,13-14H2,1-2H3,(H,24,26)(H,27,28)/t16-/m0/s1
InChIKeyWKLUUHKJRCDNRU-INIZCTEOSA-N
XLogP3.15
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(cyclopropylamino)-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 29028028
6-(cyclopropylamino)-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 29028030
6-[3-(hydroxymethyl)phenyl]-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 56862503
6-(6-methoxy-3-pyridinyl)-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 56869814
6-[(4-aminocyclohexyl)amino]-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 98308295
N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(piperidin-4-ylamino)pyridine-3-carboxamide
CID 95555888
6-[[2-(dimethylamino)-2-oxoethyl]amino]-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 56748549
6-(4-ethylpiperazin-1-yl)-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 45240519
N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 56739938
N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 95190641
6-(2,2-dimethylmorpholin-4-yl)-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 56756600
2,6-dihydroxy-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]benzamide
CID 95199115

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid?
The IUPAC name of 2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid (CID 95527694) is 2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid is CC(C)CN1CC[C@@H](CNC(=O)c2ccc(-c3ccccc3C(=O)O)nc2)C1.
What is the InChIKey of 2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid?
The InChIKey is WKLUUHKJRCDNRU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15(2)13-25-10-9-16(14-25)11-24-21(26)17-7-8-20(23-12-17)18-5-3-4-6-19(18)22(27)28/h3-8,12,15-16H,9-11,13-14H2,1-2H3,(H,24,26)(H,27,28)/t16-/m0/s1.
What are the key properties of 2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid?
2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid has a molecular weight of 381.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 95527694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).