(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C20H18FN3O3 — CID 70724055

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc2ccc(C(=O)N3C[C@@H](C(=O)O)[C@H](c4ccc(F)cc4)C3)cc2[nH]1
InChIInChI=1S/C20H18FN3O3/c1-11-22-17-7-4-13(8-18(17)23-11)19(25)24-9-15(16(10-24)20(26)27)12-2-5-14(21)6-3-12/h2-8,15-16H,9-10H2,1H3,(H,22,23)(H,26,27)/t15-,16+/m0/s1
InChIKeyYPGTUGKGGRYBQS-JKSUJKDBSA-N
MW367.38 g/mol
LogP2.95
Rot. Bonds3

About (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70724055) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70724055
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc2ccc(C(=O)N3C[C@@H](C(=O)O)[C@H](c4ccc(F)cc4)C3)cc2[nH]1
InChIInChI=1S/C20H18FN3O3/c1-11-22-17-7-4-13(8-18(17)23-11)19(25)24-9-15(16(10-24)20(26)27)12-2-5-14(21)6-3-12/h2-8,15-16H,9-10H2,1H3,(H,22,23)(H,26,27)/t15-,16+/m0/s1
InChIKeyYPGTUGKGGRYBQS-JKSUJKDBSA-N
XLogP2.95
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 133112556
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 110089596
(3R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 125025602
(3S,4R)-1-(3,5-difluoro-4-methoxybenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70780583
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741
(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
(3R,4S)-4-(4-fluorophenyl)-1-(1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 16674834
(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 16675037

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 70724055) is (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid is Cc1nc2ccc(C(=O)N3C[C@@H](C(=O)O)[C@H](c4ccc(F)cc4)C3)cc2[nH]1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YPGTUGKGGRYBQS-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-11-22-17-7-4-13(8-18(17)23-11)19(25)24-9-15(16(10-24)20(26)27)12-2-5-14(21)6-3-12/h2-8,15-16H,9-10H2,1H3,(H,22,23)(H,26,27)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 367.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70724055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).