Methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate

C₁₁₀H₁₅₄Br₆FN₁₇O₁₅ — CID 158855157

About Methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate

Methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate (PubChem CID 158855157) has the molecular formula C₁₁₀H₁₅₄Br₆FN₁₇O₁₅ and a molecular weight of 2452.97 g/mol. Its IUPAC name is methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: Methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate
• PubChem CID: 158855157
• Molecular Formula: C₁₁₀H₁₅₄Br₆FN₁₇O₁₅
• Molecular Weight: 2452.97 g/mol
• Exact Mass: 2445.69
• IUPAC Name: methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate
• SMILES: COC(=O)c1cc(Br)cnc1N1CC(O)C(NC2CCCCC2)C1.COC(=O)c1cc(Br)cnc1N1CC2CN(C3CCCC3)CC2C1.COC(=O)c1cc(Br)cnc1N1CC2CN(C3CCCCC3)CC2C1.COC(=O)c1cc(Br)cnc1N1CCC(N(C)C2CCCCC2)C(O)C1.COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(F)C1.COC(=O)c1cc(Br)cnc1N1CCC(O)C(CC2CCCCC2)C1
• InChI: InChI=1S/C19H28BrN3O3.C19H26BrN3O2.C19H27BrN2O3.C18H25BrFN3O2.C18H24BrN3O2.C17H24BrN3O3/c1-22(14-6-4-3-5-7-14)16-8-9-23(12-17(16)24)18-15(19(25)26-2)10-13(20)11-21-18;1-25-19(24)17-7-15(20)8-21-18(17)23-11-13-9-22(10-14(13)12-23)16-5-3-2-4-6-16;1-25-19(24)16-10-15(20)11-21-18(16)22-8-7-17(23)14(12-22)9-13-5-3-2-4-6-13;1-25-18(24)14-9-12(19)10-21-17(14)23-8-7-16(15(20)11-23)22-13-5-3-2-4-6-13;1-24-18(23)16-6-14(19)7-20-17(16)22-10-12-8-21(9-13(12)11-22)15-4-2-3-5-15;1-24-17(23)13-7-11(18)8-19-16(13)21-9-14(15(22)10-21)20-12-5-3-2-4-6-12/h10-11,14,16-17,24H,3-9,12H2,1-2H3;7-8,13-14,16H,2-6,9-12H2,1H3;10-11,13-14,17,23H,2-9,12H2,1H3;9-10,13,15-16,22H,2-8,11H2,1H3;6-7,12-13,15H,2-5,8-11H2,1H3;7-8,12,14-15,20,22H,2-6,9-10H2,1H3
• InChIKey: IZYMFIFIHWXZRD-UHFFFAOYSA-N
• XLogP: 18.47
• TPSA: 349.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2452.97
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate?

The IUPAC name of Methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate (CID 158855157) is methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate.

What is the SMILES notation for Methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate?

The canonical SMILES for Methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CC(O)C(NC2CCCCC2)C1.COC(=O)c1cc(Br)cnc1N1CC2CN(C3CCCC3)CC2C1.COC(=O)c1cc(Br)cnc1N1CC2CN(C3CCCCC3)CC2C1.COC(=O)c1cc(Br)cnc1N1CCC(N(C)C2CCCCC2)C(O)C1.COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(F)C1.COC(=O)c1cc(Br)cnc1N1CCC(O)C(CC2CCCCC2)C1.

What is the InChIKey of Methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate?

The InChIKey is IZYMFIFIHWXZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O3.C19H26BrN3O2.C19H27BrN2O3.C18H25BrFN3O2.C18H24BrN3O2.C17H24BrN3O3/c1-22(14-6-4-3-5-7-14)16-8-9-23(12-17(16)24)18-15(19(25)26-2)10-13(20)11-21-18;1-25-19(24)17-7-15(20)8-21-18(17)23-11-13-9-22(10-14(13)12-23)16-5-3-2-4-6-16;1-25-19(24)16-10-15(20)11-21-18(16)22-8-7-17(23)14(12-22)9-13-5-3-2-4-6-13;1-25-18(24)14-9-12(19)10-21-17(14)23-8-7-16(15(20)11-23)22-13-5-3-2-4-6-13;1-24-18(23)16-6-14(19)7-20-17(16)22-10-12-8-21(9-13(12)11-22)15-4-2-3-5-15;1-24-17(23)13-7-11(18)8-19-16(13)21-9-14(15(22)10-21)20-12-5-3-2-4-6-12/h10-11,14,16-17,24H,3-9,12H2,1-2H3;7-8,13-14,16H,2-6,9-12H2,1H3;10-11,13-14,17,23H,2-9,12H2,1H3;9-10,13,15-16,22H,2-8,11H2,1H3;6-7,12-13,15H,2-5,8-11H2,1H3;7-8,12,14-15,20,22H,2-6,9-10H2,1H3.

What are the key properties of Methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate?

Methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate has a molecular weight of 2452.97 g/mol, XLogP of 18.47, 22 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate;methyl 5-bromo-2-[4-(cyclohexylamino)-3-fluoropiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylamino)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[4-[cyclohexyl(methyl)amino]-3-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-[3-(cyclohexylmethyl)-4-hydroxypiperidin-1-yl]pyridine-3-carboxylate;methyl 5-bromo-2-(2-cyclopentyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate is sourced from PubChem (CID 158855157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158855157 — identifiers, structure, computed properties (public domain)

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