4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol

C68H71F8IN14O2 — CID 158747575

About 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol

4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol (PubChem CID 158747575) has the molecular formula C68H71F8IN14O2 and a molecular weight of 1395.30 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-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol.

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-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol
• PubChem CID: 158747575
• Molecular Formula: C68H71F8IN14O2
• Molecular Weight: 1395.30 g/mol
• Exact Mass: 1394.48
• 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-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol
• SMILES: C#CC(C)(C)O.Cc1nc(F)ccc1[C@H](Cc1cc(C#CC(C)(C)O)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
• InChI: InChI=1S/C34H35F4N7O.C29H28F4IN7.C5H8O/c1-20-24(7-8-28(35)42-20)25(27-18-45(44-43-27)33(11-12-33)34(36,37)38)14-21-13-22(9-10-32(5,6)46)29-26(15-21)30(23(16-39)17-40-29)41-19-31(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;1-4-5(2,3)6/h7-8,13,15,17-18,25,46H,11-12,14,19H2,1-6H3,(H,40,41);5-6,10-11,13-14,20H,7-9,15H2,1-4H3,(H,36,37);1,6H,2-3H3/t25-;20-;/m00./s1
• InChIKey: INBJNDSJLLTEQN-AEDASDHPSA-N
• XLogP: 13.97
• TPSA: 225.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.30
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol?

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-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol (CID 158747575) is 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol.

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-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol?

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-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol is C#CC(C)(C)O.Cc1nc(F)ccc1[C@H](Cc1cc(C#CC(C)(C)O)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.

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-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol?

The InChIKey is INBJNDSJLLTEQN-AEDASDHPSA-N. The full InChI is InChI=1S/C34H35F4N7O.C29H28F4IN7.C5H8O/c1-20-24(7-8-28(35)42-20)25(27-18-45(44-43-27)33(11-12-33)34(36,37)38)14-21-13-22(9-10-32(5,6)46)29-26(15-21)30(23(16-39)17-40-29)41-19-31(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;1-4-5(2,3)6/h7-8,13,15,17-18,25,46H,11-12,14,19H2,1-6H3,(H,40,41);5-6,10-11,13-14,20H,7-9,15H2,1-4H3,(H,36,37);1,6H,2-3H3/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-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol?

4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol has a molecular weight of 1395.30 g/mol, XLogP of 13.97, 14 rotatable bonds, 4 hydrogen bond donors, and 16 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-(3-hydroxy-3-methylbut-1-ynyl)quinoline-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-iodoquinoline-3-carbonitrile;2-methylbut-3-yn-2-ol is sourced from PubChem (CID 158747575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).