tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline

C80H99BBrN15O9 — CID 161204438

About tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline

tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline (PubChem CID 161204438) has the molecular formula C80H99BBrN15O9 and a molecular weight of 1505.48 g/mol. Its IUPAC name is tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline.

Molecular Properties

• Compound Name: tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline
• PubChem CID: 161204438
• Molecular Formula: C80H99BBrN15O9
• Molecular Weight: 1505.48 g/mol
• Exact Mass: 1503.70
• IUPAC Name: tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline
• SMILES: CC(C)(C)OC(=O)N1CCCC1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1cccc(-c2[nH]ncc2-c2ccc3ncc(-c4cn[nH]c4)c(C4CCCN4)c3c2)n1.Cc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)c(C4CCCN4C(=O)OC(C)(C)C)c3c2)n1
• InChI: InChI=1S/C32H36BrN5O3.C25H23N7.C14H23BN2O4.C9H17NO2/c1-20-9-7-10-26(35-20)30-23(19-38(36-30)28-12-5-6-16-40-28)21-13-14-25-22(17-21)29(24(33)18-34-25)27-11-8-15-37(27)31(39)41-32(2,3)4;1-15-4-2-5-23(31-15)25-20(14-30-32-25)16-7-8-21-18(10-16)24(22-6-3-9-26-22)19(13-27-21)17-11-28-29-12-17;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-9(2,3)12-8(11)10-6-4-5-7-10/h7,9-10,13-14,17-19,27-28H,5-6,8,11-12,15-16H2,1-4H3;2,4-5,7-8,10-14,22,26H,3,6,9H2,1H3,(H,28,29)(H,30,32);8-9H,1-7H3;4-7H2,1-3H3
• InChIKey: UVKHSZGJUYFZBN-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 269.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1505.48
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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 tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline?

The IUPAC name of tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline (CID 161204438) is tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline.

What is the SMILES notation for tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline?

The canonical SMILES for tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline is CC(C)(C)OC(=O)N1CCCC1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.Cc1cccc(-c2[nH]ncc2-c2ccc3ncc(-c4cn[nH]c4)c(C4CCCN4)c3c2)n1.Cc1cccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)c(C4CCCN4C(=O)OC(C)(C)C)c3c2)n1.

What is the InChIKey of tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline?

The InChIKey is UVKHSZGJUYFZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN5O3.C25H23N7.C14H23BN2O4.C9H17NO2/c1-20-9-7-10-26(35-20)30-23(19-38(36-30)28-12-5-6-16-40-28)21-13-14-25-22(17-21)29(24(33)18-34-25)27-11-8-15-37(27)31(39)41-32(2,3)4;1-15-4-2-5-23(31-15)25-20(14-30-32-25)16-7-8-21-18(10-16)24(22-6-3-9-26-22)19(13-27-21)17-11-28-29-12-17;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-9(2,3)12-8(11)10-6-4-5-7-10/h7,9-10,13-14,17-19,27-28H,5-6,8,11-12,15-16H2,1-4H3;2,4-5,7-8,10-14,22,26H,3,6,9H2,1H3,(H,28,29)(H,30,32);8-9H,1-7H3;4-7H2,1-3H3.

What are the key properties of tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline?

tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline has a molecular weight of 1505.48 g/mol, XLogP of 16.80, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline is sourced from PubChem (CID 161204438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).