acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid

C43H37Cl4F2N7O7 — CID 157458901

IUPACacetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC#N.O=C(O)[C@@H]1CCCN1.O=C1C2C(C(=O)N1c1cc(Cl)cc(Cl)c1)C(c1ccc(F)nc1)N1CCCC21.O=C1C=CC(=O)N1c1cc(Cl)cc(Cl)c1.O=Cc1ccc(F)nc1
InChIInChI=1S/C20H16Cl2FN3O2.C10H5Cl2NO2.C6H4FNO.C5H9NO2.C2H3N/c21-11-6-12(22)8-13(7-11)26-19(27)16-14-2-1-5-25(14)18(17(16)20(26)28)10-3-4-15(23)24-9-10;11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15;7-6-2-1-5(4-9)3-8-6;7-5(8)4-2-1-3-6-4;1-2-3/h3-4,6-9,14,16-18H,1-2,5H2;1-5H;1-4H;4,6H,1-3H2,(H,7,8);1H3/t;;;4-;/m...0./s1
InChIKeyBTROBOQWAVTIEJ-QADLBTQUSA-N
MW943.62 g/mol
LogP7.66
Rot. Bonds5

About acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid

acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 157458901) has the molecular formula C43H37Cl4F2N7O7 and a molecular weight of 943.62 g/mol. Its IUPAC name is acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameacetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID157458901
Molecular FormulaC43H37Cl4F2N7O7
Molecular Weight943.62 g/mol
Exact Mass941.15
IUPAC Nameacetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid
SMILESCC#N.O=C(O)[C@@H]1CCCN1.O=C1C2C(C(=O)N1c1cc(Cl)cc(Cl)c1)C(c1ccc(F)nc1)N1CCCC21.O=C1C=CC(=O)N1c1cc(Cl)cc(Cl)c1.O=Cc1ccc(F)nc1
InChIInChI=1S/C20H16Cl2FN3O2.C10H5Cl2NO2.C6H4FNO.C5H9NO2.C2H3N/c21-11-6-12(22)8-13(7-11)26-19(27)16-14-2-1-5-25(14)18(17(16)20(26)28)10-3-4-15(23)24-9-10;11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15;7-6-2-1-5(4-9)3-8-6;7-5(8)4-2-1-3-6-4;1-2-3/h3-4,6-9,14,16-18H,1-2,5H2;1-5H;1-4H;4,6H,1-3H2,(H,7,8);1H3/t;;;4-;/m...0./s1
InChIKeyBTROBOQWAVTIEJ-QADLBTQUSA-N
XLogP7.66
TPSA193.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.62
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid (CID 157458901) is acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid is CC#N.O=C(O)[C@@H]1CCCN1.O=C1C2C(C(=O)N1c1cc(Cl)cc(Cl)c1)C(c1ccc(F)nc1)N1CCCC21.O=C1C=CC(=O)N1c1cc(Cl)cc(Cl)c1.O=Cc1ccc(F)nc1.
What is the InChIKey of acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is BTROBOQWAVTIEJ-QADLBTQUSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O2.C10H5Cl2NO2.C6H4FNO.C5H9NO2.C2H3N/c21-11-6-12(22)8-13(7-11)26-19(27)16-14-2-1-5-25(14)18(17(16)20(26)28)10-3-4-15(23)24-9-10;11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15;7-6-2-1-5(4-9)3-8-6;7-5(8)4-2-1-3-6-4;1-2-3/h3-4,6-9,14,16-18H,1-2,5H2;1-5H;1-4H;4,6H,1-3H2,(H,7,8);1H3/t;;;4-;/m...0./s1.
What are the key properties of acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid?
acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 943.62 g/mol, XLogP of 7.66, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-(3,5-dichlorophenyl)-4-(6-fluoro-3-pyridinyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione;1-(3,5-dichlorophenyl)pyrrole-2,5-dione;6-fluoropyridine-3-carbaldehyde;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 157458901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).