(4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one

C82H112BBrN18O12 — CID 161396522

About (4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 161396522) has the molecular formula C82H112BBrN18O12 and a molecular weight of 1632.63 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one
• PubChem CID: 161396522
• Molecular Formula: C82H112BBrN18O12
• Molecular Weight: 1632.63 g/mol
• Exact Mass: 1630.80
• IUPAC Name: (4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(Br)cc2nn(C)cc12)[C@H]1CNC(=O)C1
• InChI: InChI=1S/C27H36N6O4.C22H28N6O2.C19H32BN3O4.C14H16BrN3O2/c1-17(19-12-25(34)28-13-19)36-24-11-18(10-23-22(24)16-31(5)30-23)20-14-29-33(15-20)21-6-8-32(9-7-21)26(35)37-27(2,3)4;1-14(16-9-22(29)24-10-16)30-21-8-15(7-20-19(21)13-27(2)26-20)17-11-25-28(12-17)18-3-5-23-6-4-18;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;1-8(9-3-14(19)16-6-9)20-13-5-10(15)4-12-11(13)7-18(2)17-12/h10-11,14-17,19,21H,6-9,12-13H2,1-5H3,(H,28,34);7-8,11-14,16,18,23H,3-6,9-10H2,1-2H3,(H,24,29);12-13,15H,8-11H2,1-7H3;4-5,7-9H,3,6H2,1-2H3,(H,16,19)/t17-,19-;14-,16-;;8-,9-/m11.1/s1
• InChIKey: VTRCCOTXDHEQLR-LMDKODFPSA-N
• XLogP: 11.17
• TPSA: 311.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.63
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one?

The IUPAC name of (4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one (CID 161396522) is (4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one.

What is the SMILES notation for (4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one?

The canonical SMILES for (4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one is CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(Br)cc2nn(C)cc12)[C@H]1CNC(=O)C1.

What is the InChIKey of (4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one?

The InChIKey is VTRCCOTXDHEQLR-LMDKODFPSA-N. The full InChI is InChI=1S/C27H36N6O4.C22H28N6O2.C19H32BN3O4.C14H16BrN3O2/c1-17(19-12-25(34)28-13-19)36-24-11-18(10-23-22(24)16-31(5)30-23)20-14-29-33(15-20)21-6-8-32(9-7-21)26(35)37-27(2,3)4;1-14(16-9-22(29)24-10-16)30-21-8-15(7-20-19(21)13-27(2)26-20)17-11-25-28(12-17)18-3-5-23-6-4-18;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;1-8(9-3-14(19)16-6-9)20-13-5-10(15)4-12-11(13)7-18(2)17-12/h10-11,14-17,19,21H,6-9,12-13H2,1-5H3,(H,28,34);7-8,11-14,16,18,23H,3-6,9-10H2,1-2H3,(H,24,29);12-13,15H,8-11H2,1-7H3;4-5,7-9H,3,6H2,1-2H3,(H,16,19)/t17-,19-;14-,16-;;8-,9-/m11.1/s1.

What are the key properties of (4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one?

(4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 1632.63 g/mol, XLogP of 11.17, 15 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R)-1-(6-bromo-2-methylindazol-4-yl)oxyethyl]pyrrolidin-2-one;tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]indazol-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(4R)-4-[(1R)-1-[2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)indazol-4-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 161396522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).