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

C29H29ClF4N8 — CID 134196342

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

8-chloro-4-(3,3-dimethylbutan-2-ylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196342) has the molecular formula C29H29ClF4N8 and a molecular weight of 601.05 g/mol. Its IUPAC name is 8-chloro-4-(3,3-dimethylbutan-2-ylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3,3-dimethylbutan-2-ylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196342
• Molecular Formula: C29H29ClF4N8
• Molecular Weight: 601.05 g/mol
• Exact Mass: 600.21
• IUPAC Name: 8-chloro-4-(3,3-dimethylbutan-2-ylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NC(C)C(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1
• InChI: InChI=1S/C29H29ClF4N8/c1-15-19(6-7-23(31)37-15)26(22-14-42(41-40-22)28(8-9-28)29(32,33)34)39-18-10-20-24(38-16(2)27(3,4)5)17(12-35)13-36-25(20)21(30)11-18/h6-7,10-11,13-14,16,26,39H,8-9H2,1-5H3,(H,36,38)/t16?,26-/m0/s1
• InChIKey: HMVSSTIIVZCPIR-TZHIXCAUSA-N
• XLogP: 7.29
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.05
LogP ≤ 5	7.29
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 8-chloro-4-(3,3-dimethylbutan-2-ylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3,3-dimethylbutan-2-ylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 134196342) is 8-chloro-4-(3,3-dimethylbutan-2-ylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-4-(3,3-dimethylbutan-2-ylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NC(C)C(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1.

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

The InChIKey is HMVSSTIIVZCPIR-TZHIXCAUSA-N. The full InChI is InChI=1S/C29H29ClF4N8/c1-15-19(6-7-23(31)37-15)26(22-14-42(41-40-22)28(8-9-28)29(32,33)34)39-18-10-20-24(38-16(2)27(3,4)5)17(12-35)13-36-25(20)21(30)11-18/h6-7,10-11,13-14,16,26,39H,8-9H2,1-5H3,(H,36,38)/t16?,26-/m0/s1.

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

8-chloro-4-(3,3-dimethylbutan-2-ylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 601.05 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3,3-dimethylbutan-2-ylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).