(2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C18H21F3N4O3 — CID 67506790

IUPAC(2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccccc2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O.C2HF3O2/c17-10-14-7-4-8-20(14)16(21)15-9-13(11-18-15)19-12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-3,5-6,13-15,18-19H,4,7-9,11H2;(H,6,7)/t13-,14-,15-;/m0./s1
InChIKeyRFLVZLNVKBJCCG-WDTSGDEMSA-N
MW398.39 g/mol
LogP1.98
Rot. Bonds3

About (2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid

(2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 67506790) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID67506790
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name(2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccccc2)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O.C2HF3O2/c17-10-14-7-4-8-20(14)16(21)15-9-13(11-18-15)19-12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-3,5-6,13-15,18-19H,4,7-9,11H2;(H,6,7)/t13-,14-,15-;/m0./s1
InChIKeyRFLVZLNVKBJCCG-WDTSGDEMSA-N
XLogP1.98
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic 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

bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 10188478
1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 67506829
N-[5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 67506426
1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 67507087
(2S)-1-[(2S,5R)-5-phenylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 11703662
(2S)-1-[4-(cyclohexylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 67506593
3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid
CID 87953522
(2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67506711
2-amino-N-[(3S,5S)-5-(2-cyanopyrrolidine-1-carbonyl)pyrrolidin-3-yl]acetamide
CID 67506586
2-amino-N-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetamide
CID 67506583
5-(2-cyanopyrrolidine-1-carbonyl)-N-phenylpyrrolidine-2-carboxamide
CID 73033242
[(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 72949229

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 67506790) is (2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccccc2)CN1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is RFLVZLNVKBJCCG-WDTSGDEMSA-N. The full InChI is InChI=1S/C16H20N4O.C2HF3O2/c17-10-14-7-4-8-20(14)16(21)15-9-13(11-18-15)19-12-5-2-1-3-6-12;3-2(4,5)1(6)7/h1-3,5-6,13-15,18-19H,4,7-9,11H2;(H,6,7)/t13-,14-,15-;/m0./s1.
What are the key properties of (2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 398.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67506790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).