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

C30H30ClF3N8 — CID 159715737

About 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-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)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 159715737) has the molecular formula C30H30ClF3N8 and a molecular weight of 595.07 g/mol. Its IUPAC name is 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-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)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 159715737
• Molecular Formula: C30H30ClF3N8
• Molecular Weight: 595.07 g/mol
• Exact Mass: 594.22
• IUPAC Name: 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-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)c3ccc4nccn4c3)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C30H30ClF3N8/c1-5-18-14-36-27-21(25(18)37-17-28(2,3)4)12-20(13-22(27)31)38-26(19-6-7-24-35-10-11-41(24)15-19)23-16-42(40-39-23)29(8-9-29)30(32,33)34/h1,6-7,10-16,26,38-40H,8-9,17H2,2-4H3,(H,36,37)/t26-/m0/s1
• InChIKey: FVNDJOUWLSGZDO-SANMLTNESA-N
• XLogP: 6.39
• TPSA: 81.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.07
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-imidazo[1,2-a]pyridin-6-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)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 159715737) is 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-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)-imidazo[1,2-a]pyridin-6-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)-imidazo[1,2-a]pyridin-6-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)c3ccc4nccn4c3)cc2c1NCC(C)(C)C.

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

The InChIKey is FVNDJOUWLSGZDO-SANMLTNESA-N. The full InChI is InChI=1S/C30H30ClF3N8/c1-5-18-14-36-27-21(25(18)37-17-28(2,3)4)12-20(13-22(27)31)38-26(19-6-7-24-35-10-11-41(24)15-19)23-16-42(40-39-23)29(8-9-29)30(32,33)34/h1,6-7,10-16,26,38-40H,8-9,17H2,2-4H3,(H,36,37)/t26-/m0/s1.

What are the key properties of 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-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)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 595.07 g/mol, XLogP of 6.39, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-imidazo[1,2-a]pyridin-6-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 159715737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).