N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

C25H21F5N4O5 — CID 166933864

About N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 166933864) has the molecular formula C25H21F5N4O5 and a molecular weight of 552.46 g/mol. Its IUPAC name is N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 166933864
• Molecular Formula: C25H21F5N4O5
• Molecular Weight: 552.46 g/mol
• Exact Mass: 552.14
• IUPAC Name: N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3cnn4c3OCCC4)C(=O)C2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
• InChI: InChI=1S/C25H21F5N4O5/c1-37-15-9-17(26)20(18(27)10-15)16-12-33(19-11-31-34-7-2-8-38-24(19)34)23(36)21(16)32-22(35)13-3-5-14(6-4-13)39-25(28,29)30/h3-6,9-11,16,21H,2,7-8,12H2,1H3,(H,32,35)/t16-,21?/m0/s1
• InChIKey: FMUYHYSNDKAHPN-BJQOMGFOSA-N
• XLogP: 3.78
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 166933864) is N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3cnn4c3OCCC4)C(=O)C2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1.

What is the InChIKey of N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is FMUYHYSNDKAHPN-BJQOMGFOSA-N. The full InChI is InChI=1S/C25H21F5N4O5/c1-37-15-9-17(26)20(18(27)10-15)16-12-33(19-11-31-34-7-2-8-38-24(19)34)23(36)21(16)32-22(35)13-3-5-14(6-4-13)39-25(28,29)30/h3-6,9-11,16,21H,2,7-8,12H2,1H3,(H,32,35)/t16-,21?/m0/s1.

What are the key properties of N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 552.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 166933864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).