[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

C111H123F15N26O6S — CID 158102853

IUPAC[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESC=C(C)N1CCc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1.C=C(C)N1Cc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1.C=S(C)(=O)N1Cc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1.CN1Cc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1.O=C(c1cn2nc(N3CCCCC3)ccc2n1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C25H27F3N6O.C23H26F3N5O.C22H24F3N5O.C21H24F3N5O2S.C20H22F3N5O/c26-25(27,28)19-6-2-3-7-21(19)32-12-17-14-33(15-18(17)13-32)24(35)20-16-34-22(29-20)8-9-23(30-34)31-10-4-1-5-11-31;1-14(2)29-8-7-19-17(13-29)21(28-27-19)22(32)31-11-15-9-30(10-16(15)12-31)20-6-4-3-5-18(20)23(24,25)26;1-13(2)28-11-16-18(12-28)26-27-20(16)21(31)30-9-14-7-29(8-15(14)10-30)19-6-4-3-5-17(19)22(23,24)25;1-32(2,31)29-11-15-17(12-29)25-26-19(15)20(30)28-9-13-7-27(8-14(13)10-28)18-6-4-3-5-16(18)21(22,23)24;1-26-10-14-16(11-26)24-25-18(14)19(29)28-8-12-6-27(7-13(12)9-28)17-5-3-2-4-15(17)20(21,22)23/h2-3,6-9,16-18H,1,4-5,10-15H2;3-6,15-16H,1,7-13H2,2H3,(H,27,28);3-6,14-15H,1,7-12H2,2H3,(H,26,27);3-6,13-14H,1,7-12H2,2H3,(H,25,26);2-5,12-13H,6-11H2,1H3,(H,24,25)/t17-,18+;15-,16+;14-,15+;13-,14+,32?;12-,13+
InChIKeyFPMBUSQLAVTGRZ-KEALNFHSSA-N
MW2234.42 g/mol
LogP15.76
Rot. Bonds14

About [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (PubChem CID 158102853) has the molecular formula C111H123F15N26O6S and a molecular weight of 2234.42 g/mol. Its IUPAC name is [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
PubChem CID158102853
Molecular FormulaC111H123F15N26O6S
Molecular Weight2234.42 g/mol
Exact Mass2232.96
IUPAC Name[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESC=C(C)N1CCc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1.C=C(C)N1Cc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1.C=S(C)(=O)N1Cc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1.CN1Cc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1.O=C(c1cn2nc(N3CCCCC3)ccc2n1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C25H27F3N6O.C23H26F3N5O.C22H24F3N5O.C21H24F3N5O2S.C20H22F3N5O/c26-25(27,28)19-6-2-3-7-21(19)32-12-17-14-33(15-18(17)13-32)24(35)20-16-34-22(29-20)8-9-23(30-34)31-10-4-1-5-11-31;1-14(2)29-8-7-19-17(13-29)21(28-27-19)22(32)31-11-15-9-30(10-16(15)12-31)20-6-4-3-5-18(20)23(24,25)26;1-13(2)28-11-16-18(12-28)26-27-20(16)21(31)30-9-14-7-29(8-15(14)10-30)19-6-4-3-5-17(19)22(23,24)25;1-32(2,31)29-11-15-17(12-29)25-26-19(15)20(30)28-9-13-7-27(8-14(13)10-28)18-6-4-3-5-16(18)21(22,23)24;1-26-10-14-16(11-26)24-25-18(14)19(29)28-8-12-6-27(7-13(12)9-28)17-5-3-2-4-15(17)20(21,22)23/h2-3,6-9,16-18H,1,4-5,10-15H2;3-6,15-16H,1,7-13H2,2H3,(H,27,28);3-6,14-15H,1,7-12H2,2H3,(H,26,27);3-6,13-14H,1,7-12H2,2H3,(H,25,26);2-5,12-13H,6-11H2,1H3,(H,24,25)/t17-,18+;15-,16+;14-,15+;13-,14+,32?;12-,13+
InChIKeyFPMBUSQLAVTGRZ-KEALNFHSSA-N
XLogP15.76
TPSA295.93 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms159
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002234.42
LogP ≤ 515.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (CID 158102853) is [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is C=C(C)N1CCc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1.C=C(C)N1Cc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1.C=S(C)(=O)N1Cc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1.CN1Cc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1.O=C(c1cn2nc(N3CCCCC3)ccc2n1)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The InChIKey is FPMBUSQLAVTGRZ-KEALNFHSSA-N. The full InChI is InChI=1S/C25H27F3N6O.C23H26F3N5O.C22H24F3N5O.C21H24F3N5O2S.C20H22F3N5O/c26-25(27,28)19-6-2-3-7-21(19)32-12-17-14-33(15-18(17)13-32)24(35)20-16-34-22(29-20)8-9-23(30-34)31-10-4-1-5-11-31;1-14(2)29-8-7-19-17(13-29)21(28-27-19)22(32)31-11-15-9-30(10-16(15)12-31)20-6-4-3-5-18(20)23(24,25)26;1-13(2)28-11-16-18(12-28)26-27-20(16)21(31)30-9-14-7-29(8-15(14)10-30)19-6-4-3-5-17(19)22(23,24)25;1-32(2,31)29-11-15-17(12-29)25-26-19(15)20(30)28-9-13-7-27(8-14(13)10-28)18-6-4-3-5-16(18)21(22,23)24;1-26-10-14-16(11-26)24-25-18(14)19(29)28-8-12-6-27(7-13(12)9-28)17-5-3-2-4-15(17)20(21,22)23/h2-3,6-9,16-18H,1,4-5,10-15H2;3-6,15-16H,1,7-13H2,2H3,(H,27,28);3-6,14-15H,1,7-12H2,2H3,(H,26,27);3-6,13-14H,1,7-12H2,2H3,(H,25,26);2-5,12-13H,6-11H2,1H3,(H,24,25)/t17-,18+;15-,16+;14-,15+;13-,14+,32?;12-,13+.
What are the key properties of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone has a molecular weight of 2234.42 g/mol, XLogP of 15.76, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-(methyl-methylidene-oxo-λ6-sulfanyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-piperidin-1-ylimidazo[1,2-b]pyridazin-2-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone;[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-prop-1-en-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is sourced from PubChem (CID 158102853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).