(3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

C19H18N4O3 — CID 133112556

IUPAC(3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1nc2ccc(C(=O)N3C[C@H](C(=O)O)[C@@H](c4ccccn4)C3)cc2[nH]1
InChIInChI=1S/C19H18N4O3/c1-11-21-16-6-5-12(8-17(16)22-11)18(24)23-9-13(14(10-23)19(25)26)15-4-2-3-7-20-15/h2-8,13-14H,9-10H2,1H3,(H,21,22)(H,25,26)/t13-,14-/m0/s1
InChIKeyOPFHDDWYLDWQFS-KBPBESRZSA-N
MW350.38 g/mol
LogP2.21
Rot. Bonds3

About (3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 133112556) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
PubChem CID133112556
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1nc2ccc(C(=O)N3C[C@H](C(=O)O)[C@@H](c4ccccn4)C3)cc2[nH]1
InChIInChI=1S/C19H18N4O3/c1-11-21-16-6-5-12(8-17(16)22-11)18(24)23-9-13(14(10-23)19(25)26)15-4-2-3-7-20-15/h2-8,13-14H,9-10H2,1H3,(H,21,22)(H,25,26)/t13-,14-/m0/s1
InChIKeyOPFHDDWYLDWQFS-KBPBESRZSA-N
XLogP2.21
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 70724055
(2-methyl-3H-benzimidazol-5-yl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814093
(3R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 125025602
(3S,4S)-1-(6-methylpyridine-2-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 70761952
1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 110089596
(2-methyl-3H-benzimidazol-5-yl)-[(2S)-2-pyridin-2-ylpiperidin-1-yl]methanone
CID 95894350
(2-methyl-3H-benzimidazol-5-yl)-[(1S,5S)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133119419
(3R,4R)-4-pyridin-2-yl-1-(1,2,5-trimethylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 133117712
(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70706037
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
(2-methyl-3H-benzimidazol-5-yl)-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802143

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid (CID 133112556) is (3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is Cc1nc2ccc(C(=O)N3C[C@H](C(=O)O)[C@@H](c4ccccn4)C3)cc2[nH]1.
What is the InChIKey of (3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is OPFHDDWYLDWQFS-KBPBESRZSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-11-21-16-6-5-12(8-17(16)22-11)18(24)23-9-13(14(10-23)19(25)26)15-4-2-3-7-20-15/h2-8,13-14H,9-10H2,1H3,(H,21,22)(H,25,26)/t13-,14-/m0/s1.
What are the key properties of (3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 350.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133112556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).