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

C28H27ClF4N8O — CID 134196026

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[3-(trifluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196026) has the molecular formula C28H27ClF4N8O and a molecular weight of 603.02 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[3-(trifluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[3-(trifluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196026
• Molecular Formula: C28H27ClF4N8O
• Molecular Weight: 603.02 g/mol
• Exact Mass: 602.19
• IUPAC Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[3-(trifluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)COC2)nn1
• InChI: InChI=1S/C28H27ClF4N8O/c1-15-18(5-6-22(30)37-15)25(21-11-41(40-39-21)27(13-42-14-27)28(31,32)33)38-17-7-19-23(36-12-26(2,3)4)16(9-34)10-35-24(19)20(29)8-17/h5-8,10-11,25,38H,12-14H2,1-4H3,(H,35,36)/t25-/m0/s1
• InChIKey: HRTGBMWYNCWFEX-VWLOTQADSA-N
• XLogP: 6.14
• TPSA: 113.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.02
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[3-(trifluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 134196026) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[3-(trifluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[3-(trifluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)COC2)nn1.

What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[3-(trifluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is HRTGBMWYNCWFEX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H27ClF4N8O/c1-15-18(5-6-22(30)37-15)25(21-11-41(40-39-21)27(13-42-14-27)28(31,32)33)38-17-7-19-23(36-12-26(2,3)4)16(9-34)10-35-24(19)20(29)8-17/h5-8,10-11,25,38H,12-14H2,1-4H3,(H,35,36)/t25-/m0/s1.

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[3-(trifluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 603.02 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[3-(trifluoromethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).