sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide

C74H79Cl5F2N16NaO2- — CID 159510689

About sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide

sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide (PubChem CID 159510689) has the molecular formula C74H79Cl5F2N16NaO2- and a molecular weight of 1462.81 g/mol. Its IUPAC name is sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide.

Molecular Properties

• Compound Name: sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide
• PubChem CID: 159510689
• Molecular Formula: C74H79Cl5F2N16NaO2-
• Molecular Weight: 1462.81 g/mol
• Exact Mass: 1459.49
• IUPAC Name: sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide
• SMILES: CC(C)(C)N1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3ccc(Cl)nc3)nn2)CC1.CC(C)Oc1ccc([C@H](Cc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cn(C3CCN(C(C)(C)C)CC3)nn2)cn1.C[CH-]C.[Na+].[OH-]
• InChI: InChI=1S/C37H39Cl2FN8O.C34H32Cl3FN8.C3H7.Na.H2O/c1-22(2)49-34-9-6-24(19-42-34)28(33-21-48(46-45-33)27-10-12-47(13-11-27)37(3,4)5)14-23-15-29-35(44-26-7-8-32(40)30(38)17-26)25(18-41)20-43-36(29)31(39)16-23;1-34(2,3)45-10-8-24(9-11-45)46-19-30(43-44-46)25(21-4-7-31(37)40-17-21)12-20-13-26-32(42-23-5-6-29(38)27(35)15-23)22(16-39)18-41-33(26)28(36)14-20;1-3-2;;/h6-9,15-17,19-22,27-28H,10-14H2,1-5H3,(H,43,44);4-7,13-15,17-19,24-25H,8-12H2,1-3H3,(H,41,42);3H,1-2H3;;1H2/q;;-1;+1;/p-1/t28-;25-;;;/m00.../s1
• InChIKey: BRHVIQHNAKZXBT-DFOGSPHYSA-M
• XLogP: 15.68
• TPSA: 230.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.81
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide?

The IUPAC name of sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide (CID 159510689) is sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide.

What is the SMILES notation for sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide?

The canonical SMILES for sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide is CC(C)(C)N1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3ccc(Cl)nc3)nn2)CC1.CC(C)Oc1ccc([C@H](Cc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cn(C3CCN(C(C)(C)C)CC3)nn2)cn1.C[CH-]C.[Na+].[OH-].

What is the InChIKey of sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide?

The InChIKey is BRHVIQHNAKZXBT-DFOGSPHYSA-M. The full InChI is InChI=1S/C37H39Cl2FN8O.C34H32Cl3FN8.C3H7.Na.H2O/c1-22(2)49-34-9-6-24(19-42-34)28(33-21-48(46-45-33)27-10-12-47(13-11-27)37(3,4)5)14-23-15-29-35(44-26-7-8-32(40)30(38)17-26)25(18-41)20-43-36(29)31(39)16-23;1-34(2,3)45-10-8-24(9-11-45)46-19-30(43-44-46)25(21-4-7-31(37)40-17-21)12-20-13-26-32(42-23-5-6-29(38)27(35)15-23)22(16-39)18-41-33(26)28(36)14-20;1-3-2;;/h6-9,15-17,19-22,27-28H,10-14H2,1-5H3,(H,43,44);4-7,13-15,17-19,24-25H,8-12H2,1-3H3,(H,41,42);3H,1-2H3;;1H2/q;;-1;+1;/p-1/t28-;25-;;;/m00.../s1.

What are the key properties of sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide?

sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide has a molecular weight of 1462.81 g/mol, XLogP of 15.68, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-chloro-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(6-propan-2-yloxy-3-pyridinyl)ethyl]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile;propane;hydroxide is sourced from PubChem (CID 159510689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).