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

C29H29F2N9 — CID 134196959

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

4-(2,2-dimethylpropylamino)-6-[[[1-[1-(fluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 134196959) has the molecular formula C29H29F2N9 and a molecular weight of 541.61 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[[1-[1-(fluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-6-[[[1-[1-(fluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 134196959
• Molecular Formula: C29H29F2N9
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.25
• IUPAC Name: 4-(2,2-dimethylpropylamino)-6-[[[1-[1-(fluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile
• SMILES: Cc1nc(F)ccc1C(Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(CF)CC2)nn1
• InChI: InChI=1S/C29H29F2N9/c1-17-21(5-6-24(31)36-17)27(23-14-40(39-38-23)29(15-30)7-8-29)37-20-9-18(11-32)25-22(10-20)26(19(12-33)13-34-25)35-16-28(2,3)4/h5-6,9-10,13-14,27,37H,7-8,15-16H2,1-4H3,(H,34,35)
• InChIKey: NZYLTPMOXACHIQ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	5.53
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 4-(2,2-dimethylpropylamino)-6-[[[1-[1-(fluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile?

The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[[1-[1-(fluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile (CID 134196959) is 4-(2,2-dimethylpropylamino)-6-[[[1-[1-(fluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile.

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

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

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

The InChIKey is NZYLTPMOXACHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N9/c1-17-21(5-6-24(31)36-17)27(23-14-40(39-38-23)29(15-30)7-8-29)37-20-9-18(11-32)25-22(10-20)26(19(12-33)13-34-25)35-16-28(2,3)4/h5-6,9-10,13-14,27,37H,7-8,15-16H2,1-4H3,(H,34,35).

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

4-(2,2-dimethylpropylamino)-6-[[[1-[1-(fluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 541.61 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-6-[[[1-[1-(fluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134196959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).