(3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C17H19FN4O3 — CID 128683584

IUPAC(3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C1NC(=O)[C@@H]2CN(C(=O)NC3CCN(c4ccccc4F)C3)C[C@H]12
InChIInChI=1S/C17H19FN4O3/c18-13-3-1-2-4-14(13)21-6-5-10(7-21)19-17(25)22-8-11-12(9-22)16(24)20-15(11)23/h1-4,10-12H,5-9H2,(H,19,25)(H,20,23,24)/t10?,11-,12+
InChIKeyWADBPELESZBYFE-YOGCLGLASA-N
MW346.36 g/mol
LogP0.32
Rot. Bonds2

About (3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide

(3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 128683584) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is (3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID128683584
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name(3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C1NC(=O)[C@@H]2CN(C(=O)NC3CCN(c4ccccc4F)C3)C[C@H]12
InChIInChI=1S/C17H19FN4O3/c18-13-3-1-2-4-14(13)21-6-5-10(7-21)19-17(25)22-8-11-12(9-22)16(24)20-15(11)23/h1-4,10-12H,5-9H2,(H,19,25)(H,20,23,24)/t10?,11-,12+
InChIKeyWADBPELESZBYFE-YOGCLGLASA-N
XLogP0.32
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide 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-[1-(2-fluorophenyl)pyrrolidin-3-yl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 139009596
N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 139009600
(2R)-N-[(3R)-1-(2-fluorophenyl)piperidin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 97249227
N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5-oxo-1,4-diazepane-1-carboxamide
CID 97076609
N-[(3R)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 97055401
N-[(3S)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 95155812
4-(2-fluorophenyl)-N-[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7162501
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea
CID 166236117
N-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-(methylcarbamoylamino)azetidine-1-carboxamide
CID 119051968
N'-[1-(2-fluorophenyl)piperidin-3-yl]-N-(pyrrolidin-2-ylmethyl)oxamide
CID 166237838
3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122034683
N-[1-(2-fluorophenyl)piperidin-4-yl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 122564098

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 128683584) is (3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide is O=C1NC(=O)[C@@H]2CN(C(=O)NC3CCN(c4ccccc4F)C3)C[C@H]12.
What is the InChIKey of (3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is WADBPELESZBYFE-YOGCLGLASA-N. The full InChI is InChI=1S/C17H19FN4O3/c18-13-3-1-2-4-14(13)21-6-5-10(7-21)19-17(25)22-8-11-12(9-22)16(24)20-15(11)23/h1-4,10-12H,5-9H2,(H,19,25)(H,20,23,24)/t10?,11-,12+.
What are the key properties of (3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 346.36 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[1-(2-fluorophenyl)pyrrolidin-3-yl]-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 128683584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).