4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid

C66H64BF8IN18O2 — CID 158227513

About 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid

4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid (PubChem CID 158227513) has the molecular formula C66H64BF8IN18O2 and a molecular weight of 1431.06 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid
• PubChem CID: 158227513
• Molecular Formula: C66H64BF8IN18O2
• Molecular Weight: 1431.06 g/mol
• Exact Mass: 1430.45
• IUPAC Name: 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid
• SMILES: Cc1nc(F)ccc1[C@H](Cc1cc(-c2cncnc2)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1.Cc1nc(F)ccc1[C@H](Cc1cc(I)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1.OB(O)c1cncnc1
• InChI: InChI=1S/C33H31F4N9.C29H28F4IN7.C4H5BN2O2/c1-19-23(5-6-28(34)43-19)25(27-16-46(45-44-27)32(7-8-32)33(35,36)37)10-20-9-24(22-13-39-18-40-14-22)30-26(11-20)29(21(12-38)15-41-30)42-17-31(2,3)4;1-16-19(5-6-24(30)38-16)20(23-14-41(40-39-23)28(7-8-28)29(31,32)33)9-17-10-21-25(37-15-27(2,3)4)18(12-35)13-36-26(21)22(34)11-17;8-5(9)4-1-6-3-7-2-4/h5-6,9,11,13-16,18,25H,7-8,10,17H2,1-4H3,(H,41,42);5-6,10-11,13-14,20H,7-9,15H2,1-4H3,(H,36,37);1-3,8-9H/t25-;20-;/m00./s1
• InChIKey: GDZAJJAAEMQNBB-AEDASDHPSA-N
• XLogP: 12.07
• TPSA: 276.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.06
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid?

The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid (CID 158227513) is 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid.

What is the SMILES notation for 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid?

The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid is Cc1nc(F)ccc1[C@H](Cc1cc(-c2cncnc2)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1.Cc1nc(F)ccc1[C@H](Cc1cc(I)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1.OB(O)c1cncnc1.

What is the InChIKey of 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid?

The InChIKey is GDZAJJAAEMQNBB-AEDASDHPSA-N. The full InChI is InChI=1S/C33H31F4N9.C29H28F4IN7.C4H5BN2O2/c1-19-23(5-6-28(34)43-19)25(27-16-46(45-44-27)32(7-8-32)33(35,36)37)10-20-9-24(22-13-39-18-40-14-22)30-26(11-20)29(21(12-38)15-41-30)42-17-31(2,3)4;1-16-19(5-6-24(30)38-16)20(23-14-41(40-39-23)28(7-8-28)29(31,32)33)9-17-10-21-25(37-15-27(2,3)4)18(12-35)13-36-26(21)22(34)11-17;8-5(9)4-1-6-3-7-2-4/h5-6,9,11,13-16,18,25H,7-8,10,17H2,1-4H3,(H,41,42);5-6,10-11,13-14,20H,7-9,15H2,1-4H3,(H,36,37);1-3,8-9H/t25-;20-;/m00./s1.

What are the key properties of 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid?

4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid has a molecular weight of 1431.06 g/mol, XLogP of 12.07, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-iodoquinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 158227513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).