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

C29H29ClF3N9 — CID 157255976

About 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-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)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (PubChem CID 157255976) has the molecular formula C29H29ClF3N9 and a molecular weight of 596.06 g/mol. Its IUPAC name is 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-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)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine
• PubChem CID: 157255976
• Molecular Formula: C29H29ClF3N9
• Molecular Weight: 596.06 g/mol
• Exact Mass: 595.22
• IUPAC Name: 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-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)c3cnn4ncccc34)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C29H29ClF3N9/c1-5-17-13-34-25-19(24(17)35-16-27(2,3)4)11-18(12-21(25)30)38-26(20-14-37-42-23(20)7-6-10-36-42)22-15-41(40-39-22)28(8-9-28)29(31,32)33/h1,6-7,10-15,26,38-40H,8-9,16H2,2-4H3,(H,34,35)/t26-/m0/s1
• InChIKey: HMMYQFRTTMEKKN-SANMLTNESA-N
• XLogP: 5.78
• TPSA: 94.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.06
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-pyrazolo[1,5-b]pyridazin-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)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine (CID 157255976) is 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-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)-pyrazolo[1,5-b]pyridazin-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)-pyrazolo[1,5-b]pyridazin-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)c3cnn4ncccc34)cc2c1NCC(C)(C)C.

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

The InChIKey is HMMYQFRTTMEKKN-SANMLTNESA-N. The full InChI is InChI=1S/C29H29ClF3N9/c1-5-17-13-34-25-19(24(17)35-16-27(2,3)4)11-18(12-21(25)30)38-26(20-14-37-42-23(20)7-6-10-36-42)22-15-41(40-39-22)28(8-9-28)29(31,32)33/h1,6-7,10-15,26,38-40H,8-9,16H2,2-4H3,(H,34,35)/t26-/m0/s1.

What are the key properties of 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-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)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine has a molecular weight of 596.06 g/mol, XLogP of 5.78, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-N-(2,2-dimethylpropyl)-3-ethynyl-6-N-[(S)-pyrazolo[1,5-b]pyridazin-3-yl-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]quinoline-4,6-diamine is sourced from PubChem (CID 157255976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).