5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid

C20H20N4O3 — CID 124684072

IUPAC5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
SMILESCCn1c([C@@H]2CCCN2C(=O)c2ccc(C(=O)O)nc2)nc2ccccc21
InChIInChI=1S/C20H20N4O3/c1-2-23-16-7-4-3-6-14(16)22-18(23)17-8-5-11-24(17)19(25)13-9-10-15(20(26)27)21-12-13/h3-4,6-7,9-10,12,17H,2,5,8,11H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyIOFWUSCIPAXEPX-KRWDZBQOSA-N
MW364.41 g/mol
LogP3.13
Rot. Bonds4

About 5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid

5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid (PubChem CID 124684072) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
PubChem CID124684072
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
SMILESCCn1c([C@@H]2CCCN2C(=O)c2ccc(C(=O)O)nc2)nc2ccccc21
InChIInChI=1S/C20H20N4O3/c1-2-23-16-7-4-3-6-14(16)22-18(23)17-8-5-11-24(17)19(25)13-9-10-15(20(26)27)21-12-13/h3-4,6-7,9-10,12,17H,2,5,8,11H2,1H3,(H,26,27)/t17-/m0/s1
InChIKeyIOFWUSCIPAXEPX-KRWDZBQOSA-N
XLogP3.13
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 52851870
4-[(2R)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 95278101
[(2R)-2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-(1,2,5-thiadiazol-3-yl)methanone
CID 124592970
(4-bromo-3-fluorophenyl)-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 60620906
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 120799598
2-cyclopentyloxy-1-[(2R)-2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95286829
[2-[1-(2-methylpropyl)benzimidazol-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 155486473
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827
3-amino-1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one;dihydrochloride
CID 119872639
4-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021330
1-[(2R)-2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methylamino]ethanone
CID 124684087
1-[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119872644

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid (CID 124684072) is 5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid is CCn1c([C@@H]2CCCN2C(=O)c2ccc(C(=O)O)nc2)nc2ccccc21.
What is the InChIKey of 5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid?
The InChIKey is IOFWUSCIPAXEPX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-2-23-16-7-4-3-6-14(16)22-18(23)17-8-5-11-24(17)19(25)13-9-10-15(20(26)27)21-12-13/h3-4,6-7,9-10,12,17H,2,5,8,11H2,1H3,(H,26,27)/t17-/m0/s1.
What are the key properties of 5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid?
5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 364.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(1-ethylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 124684072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).