2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid

C27H22F6N6O8S2 — CID 87388500

About 2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid

2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid (PubChem CID 87388500) has the molecular formula C27H22F6N6O8S2 and a molecular weight of 736.63 g/mol. Its IUPAC name is 2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid
• PubChem CID: 87388500
• Molecular Formula: C27H22F6N6O8S2
• Molecular Weight: 736.63 g/mol
• Exact Mass: 736.08
• IUPAC Name: 2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid
• SMILES: O=C(O)Cn1ncc2sc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)nc2c1=O
• InChI: InChI=1S/C27H22F6N6O8S2/c28-26(29,30)46-16-3-1-15(2-4-16)11-34-23(42)19-13-37(25-36-22-20(48-25)12-35-38(24(22)43)14-21(40)41)9-10-39(19)49(44,45)18-7-5-17(6-8-18)47-27(31,32)33/h1-8,12,19H,9-11,13-14H2,(H,34,42)(H,40,41)/t19-/m1/s1
• InChIKey: QTSNETWAFVXCJQ-LJQANCHMSA-N
• XLogP: 2.93
• TPSA: 173.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.63
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid?

The IUPAC name of 2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid (CID 87388500) is 2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid.

What is the SMILES notation for 2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid?

The canonical SMILES for 2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid is O=C(O)Cn1ncc2sc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)nc2c1=O.

What is the InChIKey of 2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid?

The InChIKey is QTSNETWAFVXCJQ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H22F6N6O8S2/c28-26(29,30)46-16-3-1-15(2-4-16)11-34-23(42)19-13-37(25-36-22-20(48-25)12-35-38(24(22)43)14-21(40)41)9-10-39(19)49(44,45)18-7-5-17(6-8-18)47-27(31,32)33/h1-8,12,19H,9-11,13-14H2,(H,34,42)(H,40,41)/t19-/m1/s1.

What are the key properties of 2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid?

2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid has a molecular weight of 736.63 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-2-[(3R)-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetic acid is sourced from PubChem (CID 87388500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).