N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide

C36H30F2IN11O6 — CID 159091008

About N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide

N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide (PubChem CID 159091008) has the molecular formula C36H30F2IN11O6 and a molecular weight of 877.61 g/mol. Its IUPAC name is N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
• PubChem CID: 159091008
• Molecular Formula: C36H30F2IN11O6
• Molecular Weight: 877.61 g/mol
• Exact Mass: 877.14
• IUPAC Name: N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
• SMILES: C=C1O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1O.[N-]=[N+]=N[C@]1(CI)O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C18H15FIN7O3.C18H15FN4O3/c19-13-14(30-18(8-20,15(13)28)25-26-21)11-6-7-12-16(22-9-23-27(11)12)24-17(29)10-4-2-1-3-5-10;1-10-15(24)14(19)16(26-10)12-7-8-13-17(20-9-21-23(12)13)22-18(25)11-5-3-2-4-6-11/h1-7,9,13-15,28H,8H2,(H,22,23,24,29);2-9,14-16,24H,1H2,(H,20,21,22,25)/t13-,14-,15-,18+;14-,15-,16+/m01/s1
• InChIKey: KCBBLACSMXPMMB-MLRPIBLSSA-N
• XLogP: 5.46
• TPSA: 226.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.61
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide?

The IUPAC name of N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide (CID 159091008) is N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide.

What is the SMILES notation for N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide?

The canonical SMILES for N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide is C=C1O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1O.[N-]=[N+]=N[C@]1(CI)O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1O.

What is the InChIKey of N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide?

The InChIKey is KCBBLACSMXPMMB-MLRPIBLSSA-N. The full InChI is InChI=1S/C18H15FIN7O3.C18H15FN4O3/c19-13-14(30-18(8-20,15(13)28)25-26-21)11-6-7-12-16(22-9-23-27(11)12)24-17(29)10-4-2-1-3-5-10;1-10-15(24)14(19)16(26-10)12-7-8-13-17(20-9-21-23(12)13)22-18(25)11-5-3-2-4-6-11/h1-7,9,13-15,28H,8H2,(H,22,23,24,29);2-9,14-16,24H,1H2,(H,20,21,22,25)/t13-,14-,15-,18+;14-,15-,16+/m01/s1.

What are the key properties of N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide?

N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide has a molecular weight of 877.61 g/mol, XLogP of 5.46, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(2S,3R,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R)-3-fluoro-4-hydroxy-5-methylideneoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide is sourced from PubChem (CID 159091008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).