8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

C32H31ClF3N7 — CID 159517238

About 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine

8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 159517238) has the molecular formula C32H31ClF3N7 and a molecular weight of 606.10 g/mol. Its IUPAC name is 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 159517238
• Molecular Formula: C32H31ClF3N7
• Molecular Weight: 606.10 g/mol
• Exact Mass: 605.23
• IUPAC Name: 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cnc4ccccc4c3)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C32H31ClF3N7/c1-5-19-15-38-29-23(27(19)39-18-30(2,3)4)13-22(14-24(29)33)40-28(21-12-20-8-6-7-9-25(20)37-16-21)26-17-43(42-41-26)31(10-11-31)32(34,35)36/h1,6-9,12-17,28,40-42H,10-11,18H2,2-4H3,(H,38,39)/t28-/m0/s1
• InChIKey: HVLIQZUVEHGDGS-NDEPHWFRSA-N
• XLogP: 7.29
• TPSA: 77.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.10
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The IUPAC name of 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 159517238) is 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine.

What is the SMILES notation for 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The canonical SMILES for 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(F)(F)F)CC4)NN3)c3cnc4ccccc4c3)cc2c1NCC(C)(C)C.

What is the InChIKey of 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

The InChIKey is HVLIQZUVEHGDGS-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31ClF3N7/c1-5-19-15-38-29-23(27(19)39-18-30(2,3)4)13-22(14-24(29)33)40-28(21-12-20-8-6-7-9-25(20)37-16-21)26-17-43(42-41-26)31(10-11-31)32(34,35)36/h1,6-9,12-17,28,40-42H,10-11,18H2,2-4H3,(H,38,39)/t28-/m0/s1.

What are the key properties of 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine?

8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 606.10 g/mol, XLogP of 7.29, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-quinolin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 159517238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).