N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide

C26H20F2N8O4S — CID 178138544

About N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide

N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide (PubChem CID 178138544) has the molecular formula C26H20F2N8O4S and a molecular weight of 578.56 g/mol. Its IUPAC name is N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide
• PubChem CID: 178138544
• Molecular Formula: C26H20F2N8O4S
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.13
• IUPAC Name: N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide
• SMILES: C[C@@H]1C[C@@H](C(=O)NCc2cc3cnnc(N)c3s2)n2c1ncc(-c1ccc(F)c(NC(=O)c3ccno3)c1F)c2=O
• InChI: InChI=1S/C26H20F2N8O4S/c1-11-6-17(24(37)31-9-13-7-12-8-32-35-22(29)21(12)41-13)36-23(11)30-10-15(26(36)39)14-2-3-16(27)20(19(14)28)34-25(38)18-4-5-33-40-18/h2-5,7-8,10-11,17H,6,9H2,1H3,(H2,29,35)(H,31,37)(H,34,38)/t11-,17+/m1/s1
• InChIKey: WDJDOUKOIZKQCL-DIFFPNOSSA-N
• XLogP: 3.38
• TPSA: 170.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide (CID 178138544) is N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide is C[C@@H]1C[C@@H](C(=O)NCc2cc3cnnc(N)c3s2)n2c1ncc(-c1ccc(F)c(NC(=O)c3ccno3)c1F)c2=O.

What is the InChIKey of N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide?

The InChIKey is WDJDOUKOIZKQCL-DIFFPNOSSA-N. The full InChI is InChI=1S/C26H20F2N8O4S/c1-11-6-17(24(37)31-9-13-7-12-8-32-35-22(29)21(12)41-13)36-23(11)30-10-15(26(36)39)14-2-3-16(27)20(19(14)28)34-25(38)18-4-5-33-40-18/h2-5,7-8,10-11,17H,6,9H2,1H3,(H2,29,35)(H,31,37)(H,34,38)/t11-,17+/m1/s1.

What are the key properties of N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide?

N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 578.56 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(6S,8R)-6-[(7-aminothieno[2,3-d]pyridazin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-2,6-difluorophenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 178138544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).