(3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid

C21H18FN3O3 — CID 166790482

IUPAC(3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cccc2cnccc12)[C@H]1CN(C(=O)O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O3/c22-15-6-4-13(5-7-15)17-11-25(21(27)28)12-18(17)20(26)24-19-3-1-2-14-10-23-9-8-16(14)19/h1-10,17-18H,11-12H2,(H,24,26)(H,27,28)/t17-,18+/m1/s1
InChIKeyBZBYAAFVYAZEGQ-MSOLQXFVSA-N
MW379.39 g/mol
LogP3.71
Rot. Bonds3

About (3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid

(3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid (PubChem CID 166790482) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is (3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid
PubChem CID166790482
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name(3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1cccc2cnccc12)[C@H]1CN(C(=O)O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H18FN3O3/c22-15-6-4-13(5-7-15)17-11-25(21(27)28)12-18(17)20(26)24-19-3-1-2-14-10-23-9-8-16(14)19/h1-10,17-18H,11-12H2,(H,24,26)(H,27,28)/t17-,18+/m1/s1
InChIKeyBZBYAAFVYAZEGQ-MSOLQXFVSA-N
XLogP3.71
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide
CID 156839080
(3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid
CID 166518448
tert-butyl (3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate
CID 162470981
(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide
CID 156839400
tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
3-(isoquinoline-5-carbonyl)-4-phenylpyrrolidine-1-carboxylic acid
CID 166790511
2-amino-N-isoquinolin-5-ylcyclopropane-1-carboxamide
CID 114995606
3-(4-fluorophenyl)-4-[(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 166790625
4-hydroxy-N-isoquinolin-5-ylpyrrolidine-2-carboxamide
CID 43702244
[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 158685216
[(3R,4S)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 166790453
N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 162471099

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid (CID 166790482) is (3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid is O=C(Nc1cccc2cnccc12)[C@H]1CN(C(=O)O)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid?
The InChIKey is BZBYAAFVYAZEGQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H18FN3O3/c22-15-6-4-13(5-7-15)17-11-25(21(27)28)12-18(17)20(26)24-19-3-1-2-14-10-23-9-8-16(14)19/h1-10,17-18H,11-12H2,(H,24,26)(H,27,28)/t17-,18+/m1/s1.
What are the key properties of (3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid?
(3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid has a molecular weight of 379.39 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-fluorophenyl)-4-(isoquinolin-5-ylcarbamoyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 166790482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).