8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

C31H29ClF4N8 — CID 159350693

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 159350693) has the molecular formula C31H29ClF4N8 and a molecular weight of 625.07 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 159350693
• Molecular Formula: C31H29ClF4N8
• Molecular Weight: 625.07 g/mol
• Exact Mass: 624.21
• IUPAC Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4ncc(F)cc34)cc12
• InChI: InChI=1S/C31H29ClF4N8/c1-29(2,3)16-40-26-17(12-37)13-39-27-22(26)10-19(11-23(27)32)41-28(20-5-4-6-24-21(20)9-18(33)14-38-24)25-15-44(43-42-25)30(7-8-30)31(34,35)36/h4-6,9-11,13-15,28,41-43H,7-8,16H2,1-3H3,(H,39,40)/t28-/m0/s1
• InChIKey: LHHBJJVHSOPMMJ-NDEPHWFRSA-N
• XLogP: 7.32
• TPSA: 100.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.07
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 159350693) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cccc4ncc(F)cc34)cc12.

What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is LHHBJJVHSOPMMJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H29ClF4N8/c1-29(2,3)16-40-26-17(12-37)13-39-27-22(26)10-19(11-23(27)32)41-28(20-5-4-6-24-21(20)9-18(33)14-38-24)25-15-44(43-42-25)30(7-8-30)31(34,35)36/h4-6,9-11,13-15,28,41-43H,7-8,16H2,1-3H3,(H,39,40)/t28-/m0/s1.

What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 625.07 g/mol, XLogP of 7.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(3-fluoroquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 159350693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).