6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile

C29H27F4N9 — CID 134196261

About 6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile

6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile (PubChem CID 134196261) has the molecular formula C29H27F4N9 and a molecular weight of 577.59 g/mol. Its IUPAC name is 6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 134196261
• Molecular Formula: C29H27F4N9
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.23
• IUPAC Name: 6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile
• SMILES: Cc1nc(F)ccc1C(Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C(F)(F)F)c2c1)c1cn(C2(C)CC2)nn1
• InChI: InChI=1S/C29H27F4N9/c1-16-20(5-6-23(30)38-16)26(22-14-42(41-40-22)28(4)7-8-28)39-19-9-17(11-34)24-21(10-19)25(18(12-35)13-36-24)37-15-27(2,3)29(31,32)33/h5-6,9-10,13-14,26,39H,7-8,15H2,1-4H3,(H,36,37)
• InChIKey: HYIQNHWZYJAJRY-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	6.12
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 6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?

The IUPAC name of 6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile (CID 134196261) is 6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?

The canonical SMILES for 6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile is Cc1nc(F)ccc1C(Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C(F)(F)F)c2c1)c1cn(C2(C)CC2)nn1.

What is the InChIKey of 6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?

The InChIKey is HYIQNHWZYJAJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N9/c1-16-20(5-6-23(30)38-16)26(22-14-42(41-40-22)28(4)7-8-28)39-19-9-17(11-34)24-21(10-19)25(18(12-35)13-36-24)37-15-27(2,3)29(31,32)33/h5-6,9-10,13-14,26,39H,7-8,15H2,1-4H3,(H,36,37).

What are the key properties of 6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile?

6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile has a molecular weight of 577.59 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(6-fluoro-2-methyl-3-pyridinyl)-[1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134196261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).