8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile

C31H25ClF6N8 — CID 134196797

About 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile

8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (PubChem CID 134196797) has the molecular formula C31H25ClF6N8 and a molecular weight of 659.04 g/mol. Its IUPAC name is 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
• PubChem CID: 134196797
• Molecular Formula: C31H25ClF6N8
• Molecular Weight: 659.04 g/mol
• Exact Mass: 658.18
• IUPAC Name: 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile
• SMILES: CC(C)(CNc1c(C#N)cnc2c(Cl)cc(NC(c3cn(C4(C(F)F)CC4)nn3)c3ccc(F)c4ncccc34)cc12)C(F)(F)F
• InChI: InChI=1S/C31H25ClF6N8/c1-29(2,31(36,37)38)15-42-24-16(12-39)13-41-25-20(24)10-17(11-21(25)32)43-27(19-5-6-22(33)26-18(19)4-3-9-40-26)23-14-46(45-44-23)30(7-8-30)28(34)35/h3-6,9-11,13-14,27-28,43H,7-8,15H2,1-2H3,(H,41,42)
• InChIKey: BALFIRGADIZWPB-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.04
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile (CID 134196797) is 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is CC(C)(CNc1c(C#N)cnc2c(Cl)cc(NC(c3cn(C4(C(F)F)CC4)nn3)c3ccc(F)c4ncccc34)cc12)C(F)(F)F.

What is the InChIKey of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

The InChIKey is BALFIRGADIZWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF6N8/c1-29(2,31(36,37)38)15-42-24-16(12-39)13-41-25-20(24)10-17(11-21(25)32)43-27(19-5-6-22(33)26-18(19)4-3-9-40-26)23-14-46(45-44-23)30(7-8-30)28(34)35/h3-6,9-11,13-14,27-28,43H,7-8,15H2,1-2H3,(H,41,42).

What are the key properties of 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile?

8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile has a molecular weight of 659.04 g/mol, XLogP of 7.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-5-yl)methyl]amino]-4-[(3,3,3-trifluoro-2,2-dimethylpropyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).