N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide

C28H25N7O4 — CID 166937789

About N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide

N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide (PubChem CID 166937789) has the molecular formula C28H25N7O4 and a molecular weight of 523.55 g/mol. Its IUPAC name is N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
• PubChem CID: 166937789
• Molecular Formula: C28H25N7O4
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.20
• IUPAC Name: N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
• SMILES: Nc1ncnn2c(C3COC3)cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccc6)c4=O)CCOC5)cc3)c12
• InChI: InChI=1S/C28H25N7O4/c29-26-25-21(12-22(18-13-39-14-18)34(25)31-16-30-26)17-6-8-19(9-7-17)32-27(36)24-23-15-38-11-10-33(23)35(28(24)37)20-4-2-1-3-5-20/h1-9,12,16,18H,10-11,13-15H2,(H,32,36)(H2,29,30,31)
• InChIKey: LOVCENVCHRLDFH-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 130.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?

The IUPAC name of N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide (CID 166937789) is N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide is Nc1ncnn2c(C3COC3)cc(-c3ccc(NC(=O)c4c5n(n(-c6ccccc6)c4=O)CCOC5)cc3)c12.

What is the InChIKey of N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?

The InChIKey is LOVCENVCHRLDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O4/c29-26-25-21(12-22(18-13-39-14-18)34(25)31-16-30-26)17-6-8-19(9-7-17)32-27(36)24-23-15-38-11-10-33(23)35(28(24)37)20-4-2-1-3-5-20/h1-9,12,16,18H,10-11,13-15H2,(H,32,36)(H2,29,30,31).

What are the key properties of N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide?

N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide has a molecular weight of 523.55 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-(oxetan-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide is sourced from PubChem (CID 166937789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).