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

C32H29F3IN7 — CID 158248073

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)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile (PubChem CID 158248073) has the molecular formula C32H29F3IN7 and a molecular weight of 695.53 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.

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
• PubChem CID: 158248073
• Molecular Formula: C32H29F3IN7
• Molecular Weight: 695.53 g/mol
• Exact Mass: 695.15
• 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
• SMILES: 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/C32H29F3IN7/c1-30(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/h4-8,11,13-14,16-17,23H,9-10,12,18H2,1-3H3,(H,39,40)/t23-/m0/s1
• InChIKey: PAQIJNZPUAFXFQ-QHCPKHFHSA-N
• XLogP: 7.73
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.53
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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?

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 (CID 158248073) 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.

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?

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 is 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?

The InChIKey is PAQIJNZPUAFXFQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H29F3IN7/c1-30(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/h4-8,11,13-14,16-17,23H,9-10,12,18H2,1-3H3,(H,39,40)/t23-/m0/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)-8-iodo-6-[(2S)-2-quinolin-5-yl-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]quinoline-3-carbonitrile has a molecular weight of 695.53 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 158248073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).