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

C37H36F2N8O7 — CID 160515027

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

N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide (PubChem CID 160515027) has the molecular formula C37H36F2N8O7 and a molecular weight of 742.74 g/mol. Its IUPAC name is N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
• PubChem CID: 160515027
• Molecular Formula: C37H36F2N8O7
• Molecular Weight: 742.74 g/mol
• Exact Mass: 742.27
• IUPAC Name: N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide
• SMILES: CC[C@H]1O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1O.O=C(Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)ccc12)c1ccccc1
• InChI: InChI=1S/C19H19FN4O3.C18H17FN4O4/c1-2-14-16(25)15(20)17(27-14)12-8-9-13-18(21-10-22-24(12)13)23-19(26)11-6-4-3-5-7-11;19-14-15(25)13(8-24)27-16(14)11-6-7-12-17(20-9-21-23(11)12)22-18(26)10-4-2-1-3-5-10/h3-10,14-17,25H,2H2,1H3,(H,21,22,23,26);1-7,9,13-16,24-25H,8H2,(H,20,21,22,26)/t14-,15-,16-,17+;13-,14-,15-,16+/m11/s1
• InChIKey: QTNQCAIYZINHFF-QWPUHCEVSA-N
• XLogP: 3.64
• TPSA: 197.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.74
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide (CID 160515027) is N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide.

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

The canonical SMILES for N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide is CC[C@H]1O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1O.O=C(Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)ccc12)c1ccccc1.

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

The InChIKey is QTNQCAIYZINHFF-QWPUHCEVSA-N. The full InChI is InChI=1S/C19H19FN4O3.C18H17FN4O4/c1-2-14-16(25)15(20)17(27-14)12-8-9-13-18(21-10-22-24(12)13)23-19(26)11-6-4-3-5-7-11;19-14-15(25)13(8-24)27-16(14)11-6-7-12-17(20-9-21-23(11)12)22-18(26)10-4-2-1-3-5-10/h3-10,14-17,25H,2H2,1H3,(H,21,22,23,26);1-7,9,13-16,24-25H,8H2,(H,20,21,22,26)/t14-,15-,16-,17+;13-,14-,15-,16+/m11/s1.

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

N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide has a molecular weight of 742.74 g/mol, XLogP of 3.64, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide is sourced from PubChem (CID 160515027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).