4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

C28H27F5N8 — CID 134196693

About 4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196693) has the molecular formula C28H27F5N8 and a molecular weight of 570.57 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196693
• Molecular Formula: C28H27F5N8
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.23
• IUPAC Name: 4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1C(Nc1cc(F)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1
• InChI: InChI=1S/C28H27F5N8/c1-15-18(5-6-22(30)37-15)25(21-13-41(40-39-21)27(7-8-27)28(31,32)33)38-17-9-19-23(36-14-26(2,3)4)16(11-34)12-35-24(19)20(29)10-17/h5-6,9-10,12-13,25,38H,7-8,14H2,1-4H3,(H,35,36)
• InChIKey: NREOMWRKOZEMLU-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 134196693) is 4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is Cc1nc(F)ccc1C(Nc1cc(F)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)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is NREOMWRKOZEMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N8/c1-15-18(5-6-22(30)37-15)25(21-13-41(40-39-21)27(7-8-27)28(31,32)33)38-17-9-19-23(36-14-26(2,3)4)16(11-34)12-35-24(19)20(29)10-17/h5-6,9-10,12-13,25,38H,7-8,14H2,1-4H3,(H,35,36).

What are the key properties of 4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 570.57 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-8-fluoro-6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).