(4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid

C21H25F9N6O5 — CID 175883610

About (4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid

(4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 175883610) has the molecular formula C21H25F9N6O5 and a molecular weight of 612.45 g/mol. Its IUPAC name is (4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 175883610
• Molecular Formula: C21H25F9N6O5
• Molecular Weight: 612.45 g/mol
• Exact Mass: 612.17
• IUPAC Name: (4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid
• SMILES: COC[C@H](c1cnn2cc([C@@H](N)[C@@H](C)O[C@H](C)C(F)(F)F)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24F6N6O3.C2HF3O2/c1-9(34-10(2)18(20,21)22)16(26)12-6-31-15(28-12)4-11(5-27-31)13(8-33-3)30-7-14(19(23,24)25)29-17(30)32;3-2(4,5)1(6)7/h4-6,9-10,13-14,16H,7-8,26H2,1-3H3,(H,29,32);(H,6,7)/t9-,10-,13-,14+,16+;/m1./s1
• InChIKey: QBKXTXUUAROKTL-NQWNQAKWSA-N
• XLogP: 3.36
• TPSA: 144.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.45
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid (CID 175883610) is (4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid is COC[C@H](c1cnn2cc([C@@H](N)[C@@H](C)O[C@H](C)C(F)(F)F)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of (4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is QBKXTXUUAROKTL-NQWNQAKWSA-N. The full InChI is InChI=1S/C19H24F6N6O3.C2HF3O2/c1-9(34-10(2)18(20,21)22)16(26)12-6-31-15(28-12)4-11(5-27-31)13(8-33-3)30-7-14(19(23,24)25)29-17(30)32;3-2(4,5)1(6)7/h4-6,9-10,13-14,16H,7-8,26H2,1-3H3,(H,29,32);(H,6,7)/t9-,10-,13-,14+,16+;/m1./s1.

What are the key properties of (4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid?

(4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 612.45 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[(1S)-1-[2-[(1R,2R)-1-amino-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]imidazo[1,2-b]pyridazin-7-yl]-2-methoxyethyl]-4-(trifluoromethyl)imidazolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175883610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).