2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid

C26H25F2N3O7S — CID 146271255

About 2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid

2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid (PubChem CID 146271255) has the molecular formula C26H25F2N3O7S and a molecular weight of 561.56 g/mol. Its IUPAC name is 2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid
• PubChem CID: 146271255
• Molecular Formula: C26H25F2N3O7S
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.14
• IUPAC Name: 2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid
• SMILES: COc1ccccc1[C@H](Cn1nc(C(F)(F)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
• InChI: InChI=1S/C26H25F2N3O7S/c1-14-19-20(32)22(26(27,28)25(33)34)30-31(24(19)39-21(14)23-29-9-12-37-23)13-18(38-15-7-10-36-11-8-15)16-5-3-4-6-17(16)35-2/h3-6,9,12,15,18H,7-8,10-11,13H2,1-2H3,(H,33,34)/t18-/m0/s1
• InChIKey: LCOYJDILGCCYKG-SFHVURJKSA-N
• XLogP: 4.54
• TPSA: 125.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid?

The IUPAC name of 2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid (CID 146271255) is 2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid.

What is the SMILES notation for 2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid?

The canonical SMILES for 2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid is COc1ccccc1[C@H](Cn1nc(C(F)(F)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.

What is the InChIKey of 2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid?

The InChIKey is LCOYJDILGCCYKG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H25F2N3O7S/c1-14-19-20(32)22(26(27,28)25(33)34)30-31(24(19)39-21(14)23-29-9-12-37-23)13-18(38-15-7-10-36-11-8-15)16-5-3-4-6-17(16)35-2/h3-6,9,12,15,18H,7-8,10-11,13H2,1-2H3,(H,33,34)/t18-/m0/s1.

What are the key properties of 2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid?

2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid has a molecular weight of 561.56 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-c]pyridazin-3-yl]acetic acid is sourced from PubChem (CID 146271255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).