4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile

C65H58F6IN15 — CID 159532919

About 4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile

4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile (PubChem CID 159532919) has the molecular formula C65H58F6IN15 and a molecular weight of 1290.18 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile
• PubChem CID: 159532919
• Molecular Formula: C65H58F6IN15
• Molecular Weight: 1290.18 g/mol
• Exact Mass: 1289.39
• IUPAC Name: 4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12.CC(C)(C)CNc1c(C#N)cnc2c(I)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12
• InChI: InChI=1S/C33H29F3N8.C32H29F3IN7/c1-31(2,3)19-41-30-22(16-38)17-40-29-21(15-37)12-20(14-26(29)30)13-25(23-6-4-8-27-24(23)7-5-11-39-27)28-18-44(43-42-28)32(9-10-32)33(34,35)36;1-30(2,3)18-40-28-20(15-37)16-39-29-24(28)13-19(14-25(29)36)12-23(21-6-4-8-26-22(21)7-5-11-38-26)27-17-43(42-41-27)31(9-10-31)32(33,34)35/h4-8,11-12,14,17-18,25H,9-10,13,19H2,1-3H3,(H,40,41);4-8,11,13-14,16-17,23H,9-10,12,18H2,1-3H3,(H,39,40)/t25-;23-/m00/s1
• InChIKey: MDFNMJYJERKEAW-ZNQXDKMNSA-N
• XLogP: 14.74
• TPSA: 208.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.18
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile?

The IUPAC name of 4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile (CID 159532919) is 4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile?

The canonical SMILES for 4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12.CC(C)(C)CNc1c(C#N)cnc2c(I)cc(C[C@H](c3cn(C4(C(F)(F)F)CC4)nn3)c3cccc4ncccc34)cc12.

What is the InChIKey of 4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile?

The InChIKey is MDFNMJYJERKEAW-ZNQXDKMNSA-N. The full InChI is InChI=1S/C33H29F3N8.C32H29F3IN7/c1-31(2,3)19-41-30-22(16-38)17-40-29-21(15-37)12-20(14-26(29)30)13-25(23-6-4-8-27-24(23)7-5-11-39-27)28-18-44(43-42-28)32(9-10-32)33(34,35)36;1-30(2,3)18-40-28-20(15-37)16-39-29-24(28)13-19(14-25(29)36)12-23(21-6-4-8-26-22(21)7-5-11-38-26)27-17-43(42-41-27)31(9-10-31)32(33,34)35/h4-8,11-12,14,17-18,25H,9-10,13,19H2,1-3H3,(H,40,41);4-8,11,13-14,16-17,23H,9-10,12,18H2,1-3H3,(H,39,40)/t25-;23-/m00/s1.

What are the key properties of 4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile?

4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile has a molecular weight of 1290.18 g/mol, XLogP of 14.74, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile;4-(2,2-dimethylpropylamino)-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 159532919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).