7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

C87H87BrCl3F3N16O11 — CID 159717258

About 7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (PubChem CID 159717258) has the molecular formula C87H87BrCl3F3N16O11 and a molecular weight of 1776.01 g/mol. Its IUPAC name is 7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
• PubChem CID: 159717258
• Molecular Formula: C87H87BrCl3F3N16O11
• Molecular Weight: 1776.01 g/mol
• Exact Mass: 1772.49
• IUPAC Name: 7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)ccc4F)nc3c2)C[C@@H]1C(=O)O.COC(=O)[C@H]1CN(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)ccc4F)nc3c2)CCN1C(=O)OC(C)(C)C.Fc1ccc(Cl)cc1-c1nn(C2CCCCO2)cc1-c1ccc2ncc(Br)cc2n1
• InChI: InChI=1S/C33H36ClFN6O5.C32H34ClFN6O5.C22H17BrClFN4O/c1-33(2,3)46-32(43)40-13-12-39(19-28(40)31(42)44-4)21-16-27-26(36-17-21)11-10-25(37-27)23-18-41(29-7-5-6-14-45-29)38-30(23)22-15-20(34)8-9-24(22)35;1-32(2,3)45-31(43)39-12-11-38(18-27(39)30(41)42)20-15-26-25(35-16-20)10-9-24(36-26)22-17-40(28-6-4-5-13-44-28)37-29(22)21-14-19(33)7-8-23(21)34;23-13-9-20-19(26-11-13)7-6-18(27-20)16-12-29(21-3-1-2-8-30-21)28-22(16)15-10-14(24)4-5-17(15)25/h8-11,15-18,28-29H,5-7,12-14,19H2,1-4H3;7-10,14-17,27-28H,4-6,11-13,18H2,1-3H3,(H,41,42);4-7,9-12,21H,1-3,8H2/t28-,29?;27-,28?;/m11./s1
• InChIKey: MZOZDFCYHVBNDI-RSJGKAJZSA-N
• XLogP: 18.83
• TPSA: 287.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.01
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

The IUPAC name of 7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid (CID 159717258) is 7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid.

What is the SMILES notation for 7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

The canonical SMILES for 7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)ccc4F)nc3c2)C[C@@H]1C(=O)O.COC(=O)[C@H]1CN(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)ccc4F)nc3c2)CCN1C(=O)OC(C)(C)C.Fc1ccc(Cl)cc1-c1nn(C2CCCCO2)cc1-c1ccc2ncc(Br)cc2n1.

What is the InChIKey of 7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

The InChIKey is MZOZDFCYHVBNDI-RSJGKAJZSA-N. The full InChI is InChI=1S/C33H36ClFN6O5.C32H34ClFN6O5.C22H17BrClFN4O/c1-33(2,3)46-32(43)40-13-12-39(19-28(40)31(42)44-4)21-16-27-26(36-17-21)11-10-25(37-27)23-18-41(29-7-5-6-14-45-29)38-30(23)22-15-20(34)8-9-24(22)35;1-32(2,3)45-31(43)39-12-11-38(18-27(39)30(41)42)20-15-26-25(35-16-20)10-9-24(36-26)22-17-40(28-6-4-5-13-44-28)37-29(22)21-14-19(33)7-8-23(21)34;23-13-9-20-19(26-11-13)7-6-18(27-20)16-12-29(21-3-1-2-8-30-21)28-22(16)15-10-14(24)4-5-17(15)25/h8-11,15-18,28-29H,5-7,12-14,19H2,1-4H3;7-10,14-17,27-28H,4-6,11-13,18H2,1-3H3,(H,41,42);4-7,9-12,21H,1-3,8H2/t28-,29?;27-,28?;/m11./s1.

What are the key properties of 7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid?

7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid has a molecular weight of 1776.01 g/mol, XLogP of 18.83, 13 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-O-tert-butyl 2-O-methyl (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylate;(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 159717258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).