N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide

C23H15ClF7N5O — CID 88541602

About N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide

N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide (PubChem CID 88541602) has the molecular formula C23H15ClF7N5O and a molecular weight of 545.85 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide
• PubChem CID: 88541602
• Molecular Formula: C23H15ClF7N5O
• Molecular Weight: 545.85 g/mol
• Exact Mass: 545.09
• IUPAC Name: N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide
• SMILES: CC(CC(=O)Nc1cc(-c2cn3nc(-c4cccnc4C(F)(F)F)ccc3n2)c(F)cc1Cl)C(F)(F)F
• InChI: InChI=1S/C23H15ClF7N5O/c1-11(22(26,27)28)7-20(37)34-17-8-13(15(25)9-14(17)24)18-10-36-19(33-18)5-4-16(35-36)12-3-2-6-32-21(12)23(29,30)31/h2-6,8-11H,7H2,1H3,(H,34,37)
• InChIKey: ZERWQVYAISLEEF-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.85
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide?

The IUPAC name of N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide (CID 88541602) is N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide.

What is the SMILES notation for N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide?

The canonical SMILES for N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide is CC(CC(=O)Nc1cc(-c2cn3nc(-c4cccnc4C(F)(F)F)ccc3n2)c(F)cc1Cl)C(F)(F)F.

What is the InChIKey of N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide?

The InChIKey is ZERWQVYAISLEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF7N5O/c1-11(22(26,27)28)7-20(37)34-17-8-13(15(25)9-14(17)24)18-10-36-19(33-18)5-4-16(35-36)12-3-2-6-32-21(12)23(29,30)31/h2-6,8-11H,7H2,1H3,(H,34,37).

What are the key properties of N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide?

N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide has a molecular weight of 545.85 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-fluoro-5-[6-[2-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-2-yl]phenyl]-4,4,4-trifluoro-3-methylbutanamide is sourced from PubChem (CID 88541602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).