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

C26H21FN8O4S — CID 178137855

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

N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-(4-fluoro-3-pyridinyl)-1,2-oxazole-3-carboxamide (PubChem CID 178137855) has the molecular formula C26H21FN8O4S and a molecular weight of 560.57 g/mol. Its IUPAC name is N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-(4-fluoro-3-pyridinyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-(4-fluoro-3-pyridinyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 178137855
• Molecular Formula: C26H21FN8O4S
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.14
• IUPAC Name: N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-(4-fluoro-3-pyridinyl)-1,2-oxazole-3-carboxamide
• SMILES: C[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)c1cc(-c3cnccc3F)on1)c2=O
• InChI: InChI=1S/C26H21FN8O4S/c1-12-4-19(25(37)32-9-14-5-13-8-30-22(28)7-21(13)40-14)35-23(12)31-11-18(26(35)38)33-24(36)17-6-20(39-34-17)15-10-29-3-2-16(15)27/h2-3,5-8,10-12,19H,4,9H2,1H3,(H2,28,30)(H,32,37)(H,33,36)/t12-,19+/m1/s1
• InChIKey: DFOZTOFNKHRXGD-BLVKFPJESA-N
• XLogP: 3.24
• TPSA: 170.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-(4-fluoro-3-pyridinyl)-1,2-oxazole-3-carboxamide (CID 178137855) is N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-(4-fluoro-3-pyridinyl)-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-(4-fluoro-3-pyridinyl)-1,2-oxazole-3-carboxamide is C[C@@H]1C[C@@H](C(=O)NCc2cc3cnc(N)cc3s2)n2c1ncc(NC(=O)c1cc(-c3cnccc3F)on1)c2=O.

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

The InChIKey is DFOZTOFNKHRXGD-BLVKFPJESA-N. The full InChI is InChI=1S/C26H21FN8O4S/c1-12-4-19(25(37)32-9-14-5-13-8-30-22(28)7-21(13)40-14)35-23(12)31-11-18(26(35)38)33-24(36)17-6-20(39-34-17)15-10-29-3-2-16(15)27/h2-3,5-8,10-12,19H,4,9H2,1H3,(H2,28,30)(H,32,37)(H,33,36)/t12-,19+/m1/s1.

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

N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-(4-fluoro-3-pyridinyl)-1,2-oxazole-3-carboxamide has a molecular weight of 560.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,8R)-6-[(6-aminothieno[3,2-c]pyridin-2-yl)methylcarbamoyl]-8-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-5-(4-fluoro-3-pyridinyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 178137855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).