(3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H19F3N4O3 — CID 122007765

IUPAC(3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NC2CCN(c3ccccn3)C2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H19F3N4O3/c17-16(18,19)12-9-23(8-11(12)14(24)25)15(26)21-10-4-6-22(7-10)13-3-1-2-5-20-13/h1-3,5,10-12H,4,6-9H2,(H,21,26)(H,24,25)/t10?,11-,12-/m1/s1
InChIKeyGSOVZFUXWGFCDB-PQDIPPBSSA-N
MW372.35 g/mol
LogP1.56
Rot. Bonds3

About (3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122007765) has the molecular formula C16H19F3N4O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is (3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122007765
Molecular FormulaC16H19F3N4O3
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC Name(3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NC2CCN(c3ccccn3)C2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H19F3N4O3/c17-16(18,19)12-9-23(8-11(12)14(24)25)15(26)21-10-4-6-22(7-10)13-3-1-2-5-20-13/h1-3,5,10-12H,4,6-9H2,(H,21,26)(H,24,25)/t10?,11-,12-/m1/s1
InChIKeyGSOVZFUXWGFCDB-PQDIPPBSSA-N
XLogP1.56
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]benzamide
CID 99697085
ethane;1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 91102074
N-methyl-1-pyridin-2-ylpyrrolidin-3-amine
CID 79002061
(3R)-N-methyl-1-pyridin-2-ylpyrrolidin-3-amine
CID 141191344
(2R,5S)-2,5-dimethyl-N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]morpholine-4-carboxamide
CID 124616725
3-hydroxy-3-phenyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)butanamide
CID 110026123
4-N-[2-[benzyl(methyl)amino]ethyl]-1-N-(1-pyridin-2-ylpyrrolidin-3-yl)piperidine-1,4-dicarboxamide
CID 166376823
(3S,4S)-1-[(3-methylcyclobutyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004888
2-bromo-N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]benzamide
CID 99696788
1-(2-phenylethyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 90621427
3-cyclohexyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)propanamide
CID 90621185
(3S,4S)-1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003874

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122007765) is (3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NC2CCN(c3ccccn3)C2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GSOVZFUXWGFCDB-PQDIPPBSSA-N. The full InChI is InChI=1S/C16H19F3N4O3/c17-16(18,19)12-9-23(8-11(12)14(24)25)15(26)21-10-4-6-22(7-10)13-3-1-2-5-20-13/h1-3,5,10-12H,4,6-9H2,(H,21,26)(H,24,25)/t10?,11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 372.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1-pyridin-2-ylpyrrolidin-3-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122007765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).