(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone

C145H144F24N34O9 — CID 162024906

IUPAC(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCC(=O)c1cnncc1NC(=O)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.Cc1cc(C(=O)O)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.Cc1cc(C)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.O=C(C1=CCN=N1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.O=C(c1cccnn1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.O=C(c1cnccn1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.O=C(c1ncccn1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.O=C(c1ncn[nH]1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C20H20F3N5O2.C19H19F3N4O2.C19H21F3N4.3C18H17F3N4O.C17H17F3N4O.C16H16F3N5O/c1-12(29)15-6-24-25-7-17(15)26-19(30)28-10-13-8-27(9-14(13)11-28)18-5-3-2-4-16(18)20(21,22)23;1-11-6-15(17(27)28)24-18(23-11)26-9-12-7-25(8-13(12)10-26)16-5-3-2-4-14(16)19(20,21)22;1-12-7-13(2)24-18(23-12)26-10-14-8-25(9-15(14)11-26)17-6-4-3-5-16(17)19(20,21)22;19-18(20,21)14-4-1-2-6-16(14)24-8-12-10-25(11-13(12)9-24)17(26)15-5-3-7-22-23-15;19-18(20,21)14-4-1-2-5-15(14)24-8-12-10-25(11-13(12)9-24)17(26)16-22-6-3-7-23-16;19-18(20,21)14-3-1-2-4-16(14)24-8-12-10-25(11-13(12)9-24)17(26)15-7-22-5-6-23-15;18-17(19,20)13-3-1-2-4-15(13)23-7-11-9-24(10-12(11)8-23)16(25)14-5-6-21-22-14;17-16(18,19)12-3-1-2-4-13(12)23-5-10-7-24(8-11(10)6-23)15(25)14-20-9-21-22-14/h2-7,13-14H,8-11H2,1H3,(H,24,26,30);2-6,12-13H,7-10H2,1H3,(H,27,28);3-7,14-15H,8-11H2,1-2H3;3*1-7,12-13H,8-11H2;1-5,11-12H,6-10H2;1-4,9-11H,5-8H2,(H,20,21,22)/t13-,14+;12-,13+;14-,15+;3*12-,13+;11-,12+;10-,11+
InChIKeyYVFXSEHWNYSZNY-RTPOVRQYSA-N
MW2962.93 g/mol
LogP23.15
Rot. Bonds18

About (3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone

(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 162024906) has the molecular formula C145H144F24N34O9 and a molecular weight of 2962.93 g/mol. Its IUPAC name is (3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID162024906
Molecular FormulaC145H144F24N34O9
Molecular Weight2962.93 g/mol
Exact Mass2961.15
IUPAC Name(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCC(=O)c1cnncc1NC(=O)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.Cc1cc(C(=O)O)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.Cc1cc(C)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.O=C(C1=CCN=N1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.O=C(c1cccnn1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.O=C(c1cnccn1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.O=C(c1ncccn1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.O=C(c1ncn[nH]1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C20H20F3N5O2.C19H19F3N4O2.C19H21F3N4.3C18H17F3N4O.C17H17F3N4O.C16H16F3N5O/c1-12(29)15-6-24-25-7-17(15)26-19(30)28-10-13-8-27(9-14(13)11-28)18-5-3-2-4-16(18)20(21,22)23;1-11-6-15(17(27)28)24-18(23-11)26-9-12-7-25(8-13(12)10-26)16-5-3-2-4-14(16)19(20,21)22;1-12-7-13(2)24-18(23-12)26-10-14-8-25(9-15(14)11-26)17-6-4-3-5-16(17)19(20,21)22;19-18(20,21)14-4-1-2-6-16(14)24-8-12-10-25(11-13(12)9-24)17(26)15-5-3-7-22-23-15;19-18(20,21)14-4-1-2-5-15(14)24-8-12-10-25(11-13(12)9-24)17(26)16-22-6-3-7-23-16;19-18(20,21)14-3-1-2-4-16(14)24-8-12-10-25(11-13(12)9-24)17(26)15-7-22-5-6-23-15;18-17(19,20)13-3-1-2-4-15(13)23-7-11-9-24(10-12(11)8-23)16(25)14-5-6-21-22-14;17-16(18,19)12-3-1-2-4-13(12)23-5-10-7-24(8-11(10)6-23)15(25)14-20-9-21-22-14/h2-7,13-14H,8-11H2,1H3,(H,24,26,30);2-6,12-13H,7-10H2,1H3,(H,27,28);3-7,14-15H,8-11H2,1-2H3;3*1-7,12-13H,8-11H2;1-5,11-12H,6-10H2;1-4,9-11H,5-8H2,(H,20,21,22)/t13-,14+;12-,13+;14-,15+;3*12-,13+;11-,12+;10-,11+
InChIKeyYVFXSEHWNYSZNY-RTPOVRQYSA-N
XLogP23.15
TPSA441.63 Ų
H-Bond Donors3
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002962.93
LogP ≤ 523.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1034

Analyze (3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of (3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 162024906) is (3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for (3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for (3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone is CC(=O)c1cnncc1NC(=O)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.Cc1cc(C(=O)O)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.Cc1cc(C)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.O=C(C1=CCN=N1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.O=C(c1cccnn1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.O=C(c1cnccn1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.O=C(c1ncccn1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.O=C(c1ncn[nH]1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is YVFXSEHWNYSZNY-RTPOVRQYSA-N. The full InChI is InChI=1S/C20H20F3N5O2.C19H19F3N4O2.C19H21F3N4.3C18H17F3N4O.C17H17F3N4O.C16H16F3N5O/c1-12(29)15-6-24-25-7-17(15)26-19(30)28-10-13-8-27(9-14(13)11-28)18-5-3-2-4-16(18)20(21,22)23;1-11-6-15(17(27)28)24-18(23-11)26-9-12-7-25(8-13(12)10-26)16-5-3-2-4-14(16)19(20,21)22;1-12-7-13(2)24-18(23-12)26-10-14-8-25(9-15(14)11-26)17-6-4-3-5-16(17)19(20,21)22;19-18(20,21)14-4-1-2-6-16(14)24-8-12-10-25(11-13(12)9-24)17(26)15-5-3-7-22-23-15;19-18(20,21)14-4-1-2-5-15(14)24-8-12-10-25(11-13(12)9-24)17(26)16-22-6-3-7-23-16;19-18(20,21)14-3-1-2-4-16(14)24-8-12-10-25(11-13(12)9-24)17(26)15-7-22-5-6-23-15;18-17(19,20)13-3-1-2-4-15(13)23-7-11-9-24(10-12(11)8-23)16(25)14-5-6-21-22-14;17-16(18,19)12-3-1-2-4-13(12)23-5-10-7-24(8-11(10)6-23)15(25)14-20-9-21-22-14/h2-7,13-14H,8-11H2,1H3,(H,24,26,30);2-6,12-13H,7-10H2,1H3,(H,27,28);3-7,14-15H,8-11H2,1-2H3;3*1-7,12-13H,8-11H2;1-5,11-12H,6-10H2;1-4,9-11H,5-8H2,(H,20,21,22)/t13-,14+;12-,13+;14-,15+;3*12-,13+;11-,12+;10-,11+.
What are the key properties of (3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone?
(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 2962.93 g/mol, XLogP of 23.15, 18 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-(5-acetylpyridazin-4-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-5-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2-[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-methylpyrimidine-4-carboxylic acid;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3H-pyrazol-5-yl)methanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-3-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrimidin-2-ylmethanone;[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 162024906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).