7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

C27H24F4N6O2 — CID 170389146

About 7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 170389146) has the molecular formula C27H24F4N6O2 and a molecular weight of 540.52 g/mol. Its IUPAC name is 7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• PubChem CID: 170389146
• Molecular Formula: C27H24F4N6O2
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.19
• IUPAC Name: 7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• SMILES: C[C@@H](CCCn1ccc2cc(-c3cn4ccccc4n3)c(F)cc2c1=O)Nc1cnn(C)c(=O)c1C(F)(F)F
• InChI: InChI=1S/C27H24F4N6O2/c1-16(33-21-14-32-35(2)26(39)24(21)27(29,30)31)6-5-10-36-11-8-17-12-19(20(28)13-18(17)25(36)38)22-15-37-9-4-3-7-23(37)34-22/h3-4,7-9,11-16,33H,5-6,10H2,1-2H3/t16-/m0/s1
• InChIKey: AYMJZHBVHRDHMJ-INIZCTEOSA-N
• XLogP: 4.85
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The IUPAC name of 7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 170389146) is 7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

What is the SMILES notation for 7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The canonical SMILES for 7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is C[C@@H](CCCn1ccc2cc(-c3cn4ccccc4n3)c(F)cc2c1=O)Nc1cnn(C)c(=O)c1C(F)(F)F.

What is the InChIKey of 7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The InChIKey is AYMJZHBVHRDHMJ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H24F4N6O2/c1-16(33-21-14-32-35(2)26(39)24(21)27(29,30)31)6-5-10-36-11-8-17-12-19(20(28)13-18(17)25(36)38)22-15-37-9-4-3-7-23(37)34-22/h3-4,7-9,11-16,33H,5-6,10H2,1-2H3/t16-/m0/s1.

What are the key properties of 7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 540.52 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-imidazo[1,2-a]pyridin-2-yl-2-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 170389146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).