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

C31H28ClF3N8 — CID 134196582

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

8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134196582) has the molecular formula C31H28ClF3N8 and a molecular weight of 605.07 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 134196582
• Molecular Formula: C31H28ClF3N8
• Molecular Weight: 605.07 g/mol
• Exact Mass: 604.21
• IUPAC Name: 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@@H](c3cnc4c(F)cccc4c3)c3cn(C4(C(F)F)CC4)nn3)cc12
• InChI: InChI=1S/C31H28ClF3N8/c1-30(2,3)16-39-25-19(12-36)14-38-28-21(25)10-20(11-22(28)32)40-27(18-9-17-5-4-6-23(33)26(17)37-13-18)24-15-43(42-41-24)31(7-8-31)29(34)35/h4-6,9-11,13-15,27,29,40H,7-8,16H2,1-3H3,(H,38,39)/t27-/m0/s1
• InChIKey: KNFCAQQCJKHUCV-MHZLTWQESA-N
• XLogP: 7.45
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.07
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134196582) is 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@@H](c3cnc4c(F)cccc4c3)c3cn(C4(C(F)F)CC4)nn3)cc12.

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

The InChIKey is KNFCAQQCJKHUCV-MHZLTWQESA-N. The full InChI is InChI=1S/C31H28ClF3N8/c1-30(2,3)16-39-25-19(12-36)14-38-28-21(25)10-20(11-22(28)32)40-27(18-9-17-5-4-6-23(33)26(17)37-13-18)24-15-43(42-41-24)31(7-8-31)29(34)35/h4-6,9-11,13-15,27,29,40H,7-8,16H2,1-3H3,(H,38,39)/t27-/m0/s1.

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

8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 605.07 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(8-fluoroquinolin-3-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).