4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride

C96H110Br2ClF4N27O9S — CID 165099046

About 4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride

4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (PubChem CID 165099046) has the molecular formula C96H110Br2ClF4N27O9S and a molecular weight of 2089.44 g/mol. Its IUPAC name is 4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
• PubChem CID: 165099046
• Molecular Formula: C96H110Br2ClF4N27O9S
• Molecular Weight: 2089.44 g/mol
• Exact Mass: 2085.67
• IUPAC Name: 4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
• SMILES: C/N=C/C=C(N)c1cnc(C(C#N)=CN)c(OS(=O)(=O)C(F)(F)F)c1.CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(Br)cn3)C[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CNC[C@H]2C1.Cl.Cn1ccc(-c2cc(-c3ccc(N4C[C@H]5CN(C(=O)OC(C)(C)C)C[C@H]5C4)nc3)c3c(C#N)cnn3c2)n1.Cn1ccc(-c2cc(-c3ccc(N4C[C@H]5CNC[C@H]5C4)nc3)c3c(C#N)cnn3c2)n1.Fc1ccc(Br)cn1
• InChI: InChI=1S/C28H30N8O2.C23H22N8.C16H22BrN3O2.C13H12F3N5O3S.C11H20N2O2.C5H3BrFN.ClH/c1-28(2,3)38-27(37)35-15-21-13-34(14-22(21)16-35)25-6-5-18(11-30-25)23-9-19(24-7-8-33(4)32-24)17-36-26(23)20(10-29)12-31-36;1-29-5-4-21(28-29)16-6-20(23-17(7-24)11-27-31(23)14-16)15-2-3-22(26-10-15)30-12-18-8-25-9-19(18)13-30;1-16(2,3)22-15(21)20-9-11-7-19(8-12(11)10-20)14-5-4-13(17)6-18-14;1-20-3-2-10(19)8-4-11(24-25(22,23)13(14,15)16)12(21-7-8)9(5-17)6-18;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;6-4-1-2-5(7)8-3-4;/h5-9,11-12,17,21-22H,13-16H2,1-4H3;2-6,10-11,14,18-19,25H,8-9,12-13H2,1H3;4-6,11-12H,7-10H2,1-3H3;2-5,7H,17,19H2,1H3;8-9,12H,4-7H2,1-3H3;1-3H;1H/b;;;9-5?,10-2?,20-3+;;;/t21-,22+;18-,19+;11-,12+;;8-,9+
• InChIKey: UNRHONMEINYJLL-DSAHZSDTSA-N
• XLogP: 14.05
• TPSA: 436.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 12
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2089.44
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?

The IUPAC name of 4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (CID 165099046) is 4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride.

What is the SMILES notation for 4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?

The canonical SMILES for 4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is C/N=C/C=C(N)c1cnc(C(C#N)=CN)c(OS(=O)(=O)C(F)(F)F)c1.CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(Br)cn3)C[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CNC[C@H]2C1.Cl.Cn1ccc(-c2cc(-c3ccc(N4C[C@H]5CN(C(=O)OC(C)(C)C)C[C@H]5C4)nc3)c3c(C#N)cnn3c2)n1.Cn1ccc(-c2cc(-c3ccc(N4C[C@H]5CNC[C@H]5C4)nc3)c3c(C#N)cnn3c2)n1.Fc1ccc(Br)cn1.

What is the InChIKey of 4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?

The InChIKey is UNRHONMEINYJLL-DSAHZSDTSA-N. The full InChI is InChI=1S/C28H30N8O2.C23H22N8.C16H22BrN3O2.C13H12F3N5O3S.C11H20N2O2.C5H3BrFN.ClH/c1-28(2,3)38-27(37)35-15-21-13-34(14-22(21)16-35)25-6-5-18(11-30-25)23-9-19(24-7-8-33(4)32-24)17-36-26(23)20(10-29)12-31-36;1-29-5-4-21(28-29)16-6-20(23-17(7-24)11-27-31(23)14-16)15-2-3-22(26-10-15)30-12-18-8-25-9-19(18)13-30;1-16(2,3)22-15(21)20-9-11-7-19(8-12(11)10-20)14-5-4-13(17)6-18-14;1-20-3-2-10(19)8-4-11(24-25(22,23)13(14,15)16)12(21-7-8)9(5-17)6-18;1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13;6-4-1-2-5(7)8-3-4;/h5-9,11-12,17,21-22H,13-16H2,1-4H3;2-6,10-11,14,18-19,25H,8-9,12-13H2,1H3;4-6,11-12H,7-10H2,1-3H3;2-5,7H,17,19H2,1H3;8-9,12H,4-7H2,1-3H3;1-3H;1H/b;;;9-5?,10-2?,20-3+;;;/t21-,22+;18-,19+;11-,12+;;8-,9+;;.

What are the key properties of 4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?

4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride has a molecular weight of 2089.44 g/mol, XLogP of 14.05, 12 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;[2-(2-amino-1-cyanoethenyl)-5-(1-amino-3-methyliminoprop-1-enyl)-3-pyridinyl] trifluoromethanesulfonate;5-bromo-2-fluoropyridine;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-[3-cyano-6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is sourced from PubChem (CID 165099046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).