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

C₃₂H₃₂ClF₃N₈ — CID 134212310

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(4-methylquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212310) has the molecular formula C₃₂H₃₂ClF₃N₈ and a molecular weight of 621.11 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(4-methylquinolin-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)-(4-methylquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212310
• Molecular Formula: C₃₂H₃₂ClF₃N₈
• Molecular Weight: 621.11 g/mol
• Exact Mass: 620.24
• IUPAC Name: 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(4-methylquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: Cc1ccnc2cccc([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)c12
• InChI: InChI=1S/C32H32ClF3N8/c1-18-8-11-38-24-7-5-6-21(26(18)24)29(25-16-44(43-42-25)31(9-10-31)32(34,35)36)41-20-12-22-27(40-17-30(2,3)4)19(14-37)15-39-28(22)23(33)13-20/h5-8,11-13,15-16,29,41-43H,9-10,17H2,1-4H3,(H,39,40)/t29-/m0/s1
• InChIKey: LEMIDQGWELZQIJ-LJAQVGFWSA-N
• XLogP: 7.49
• 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	621.11
LogP ≤ 5	7.49
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)-(4-methylquinolin-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)-(4-methylquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212310) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(4-methylquinolin-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)-(4-methylquinolin-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)-(4-methylquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is Cc1ccnc2cccc([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(C4(C(F)(F)F)CC4)NN3)c12.

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

The InChIKey is LEMIDQGWELZQIJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H32ClF3N8/c1-18-8-11-38-24-7-5-6-21(26(18)24)29(25-16-44(43-42-25)31(9-10-31)32(34,35)36)41-20-12-22-27(40-17-30(2,3)4)19(14-37)15-39-28(22)23(33)13-20/h5-8,11-13,15-16,29,41-43H,9-10,17H2,1-4H3,(H,39,40)/t29-/m0/s1.

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

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(4-methylquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 621.11 g/mol, XLogP of 7.49, 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)-(4-methylquinolin-5-yl)-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134212310 — identifiers, structure, computed properties (public domain)

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