4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride

C101H129BBr2ClN21O14 — CID 164979102

About 4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride

4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (PubChem CID 164979102) has the molecular formula C101H129BBr2ClN21O14 and a molecular weight of 2067.35 g/mol. Its IUPAC name is 4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
• PubChem CID: 164979102
• Molecular Formula: C101H129BBr2ClN21O14
• Molecular Weight: 2067.35 g/mol
• Exact Mass: 2063.82
• IUPAC Name: 4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)C[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(Br)cn3)C[C@@H]2C1.CC(C)(O)COc1cc(-c2ccc(N3C[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C3)nc2)c2c(C#N)cnn2c1.CC(C)(O)COc1cc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nc2)c2c(C#N)cnn2c1.CC(C)(O)COc1cc(Br)c2c(C#N)cnn2c1.Cl
• InChI: InChI=1S/C28H34N6O4.C23H26N6O2.C22H34BN3O4.C16H22BrN3O2.C12H12BrN3O2.ClH/c1-27(2,3)38-26(35)33-14-20-12-32(13-21(20)15-33)24-7-6-18(10-30-24)23-8-22(37-17-28(4,5)36)16-34-25(23)19(9-29)11-31-34;1-23(2,30)14-31-19-5-20(22-16(6-24)10-27-29(22)13-19)15-3-4-21(26-9-15)28-11-17-7-25-8-18(17)12-28;1-20(2,3)28-19(27)26-13-15-11-25(12-16(15)14-26)18-9-8-17(10-24-18)23-29-21(4,5)22(6,7)30-23;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;1-12(2,17)7-18-9-3-10(13)11-8(4-14)5-15-16(11)6-9;/h6-8,10-11,16,20-21,36H,12-15,17H2,1-5H3;3-5,9-10,13,17-18,25,30H,7-8,11-12,14H2,1-2H3;8-10,15-16H,11-14H2,1-7H3;4-6,11-12H,7-10H2,1-3H3;3,5-6,17H,7H2,1-2H3;1H/t20-,21+;17-,18+;15-,16+;11-,12+
• InChIKey: GRLNPLGKPYCZFS-HJCJKXSNSA-N
• XLogP: 14.17
• TPSA: 395.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 16
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2067.35
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?

The IUPAC name of 4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride (CID 164979102) is 4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?

The canonical SMILES for 4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)C[C@@H]2C1.CC(C)(C)OC(=O)N1C[C@@H]2CN(c3ccc(Br)cn3)C[C@@H]2C1.CC(C)(O)COc1cc(-c2ccc(N3C[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C3)nc2)c2c(C#N)cnn2c1.CC(C)(O)COc1cc(-c2ccc(N3C[C@H]4CNC[C@H]4C3)nc2)c2c(C#N)cnn2c1.CC(C)(O)COc1cc(Br)c2c(C#N)cnn2c1.Cl.

What is the InChIKey of 4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?

The InChIKey is GRLNPLGKPYCZFS-HJCJKXSNSA-N. The full InChI is InChI=1S/C28H34N6O4.C23H26N6O2.C22H34BN3O4.C16H22BrN3O2.C12H12BrN3O2.ClH/c1-27(2,3)38-26(35)33-14-20-12-32(13-21(20)15-33)24-7-6-18(10-30-24)23-8-22(37-17-28(4,5)36)16-34-25(23)19(9-29)11-31-34;1-23(2,30)14-31-19-5-20(22-16(6-24)10-27-29(22)13-19)15-3-4-21(26-9-15)28-11-17-7-25-8-18(17)12-28;1-20(2,3)28-19(27)26-13-15-11-25(12-16(15)14-26)18-9-8-17(10-24-18)23-29-21(4,5)22(6,7)30-23;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;1-12(2,17)7-18-9-3-10(13)11-8(4-14)5-15-16(11)6-9;/h6-8,10-11,16,20-21,36H,12-15,17H2,1-5H3;3-5,9-10,13,17-18,25,30H,7-8,11-12,14H2,1-2H3;8-10,15-16H,11-14H2,1-7H3;4-6,11-12H,7-10H2,1-3H3;3,5-6,17H,7H2,1-2H3;1H/t20-,21+;17-,18+;15-,16+;11-,12+;;.

What are the key properties of 4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride?

4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride has a molecular weight of 2067.35 g/mol, XLogP of 14.17, 16 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;4-bromo-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile;tert-butyl (3aS,6aR)-2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aR,6aS)-2-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride is sourced from PubChem (CID 164979102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).