1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide

C27H34ClF3N6O2 — CID 175449297

About 1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide

1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide (PubChem CID 175449297) has the molecular formula C27H34ClF3N6O2 and a molecular weight of 567.06 g/mol. Its IUPAC name is 1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 175449297
• Molecular Formula: C27H34ClF3N6O2
• Molecular Weight: 567.06 g/mol
• Exact Mass: 566.24
• IUPAC Name: 1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide
• SMILES: CCCCN1CCC(C(=O)N(C)[C@@H](c2ccc(Nc3cnn4cc(Cl)nc4c3[C@H](C)OC)cc2)C(F)(F)F)C1
• InChI: InChI=1S/C27H34ClF3N6O2/c1-5-6-12-36-13-11-19(15-36)26(38)35(3)24(27(29,30)31)18-7-9-20(10-8-18)33-21-14-32-37-16-22(28)34-25(37)23(21)17(2)39-4/h7-10,14,16-17,19,24,33H,5-6,11-13,15H2,1-4H3/t17-,19?,24-/m0/s1
• InChIKey: DGWKTRNBQOADBH-OLYGUJAXSA-N
• XLogP: 6.02
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.06
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of 1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide (CID 175449297) is 1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for 1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for 1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide is CCCCN1CCC(C(=O)N(C)[C@@H](c2ccc(Nc3cnn4cc(Cl)nc4c3[C@H](C)OC)cc2)C(F)(F)F)C1.

What is the InChIKey of 1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is DGWKTRNBQOADBH-OLYGUJAXSA-N. The full InChI is InChI=1S/C27H34ClF3N6O2/c1-5-6-12-36-13-11-19(15-36)26(38)35(3)24(27(29,30)31)18-7-9-20(10-8-18)33-21-14-32-37-16-22(28)34-25(37)23(21)17(2)39-4/h7-10,14,16-17,19,24,33H,5-6,11-13,15H2,1-4H3/t17-,19?,24-/m0/s1.

What are the key properties of 1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide?

1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 567.06 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-N-[(1S)-1-[4-[[2-chloro-8-[(1S)-1-methoxyethyl]imidazo[1,2-b]pyridazin-7-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 175449297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).