N-[7-[(2S,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane

C40H44F2N8O7 — CID 157123264

About N-[7-[(2S,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane

N-[7-[(2S,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane (PubChem CID 157123264) has the molecular formula C40H44F2N8O7 and a molecular weight of 786.84 g/mol. Its IUPAC name is N-[7-[(2S,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane.

Molecular Properties

• Compound Name: N-[7-[(2S,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane
• PubChem CID: 157123264
• Molecular Formula: C40H44F2N8O7
• Molecular Weight: 786.84 g/mol
• Exact Mass: 786.33
• IUPAC Name: N-[7-[(2S,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane
• SMILES: C.C[C@H]1[C@@H](F)[C@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)OC1(CO)CO.C[C@H]1[C@@H](F)[C@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)O[C@@H]1CO
• InChI: InChI=1S/C20H21FN4O4.C19H19FN4O3.CH4/c1-12-16(21)17(29-20(12,9-26)10-27)14-7-8-15-18(22-11-23-25(14)15)24-19(28)13-5-3-2-4-6-13;1-11-15(9-25)27-17(16(11)20)13-7-8-14-18(21-10-22-24(13)14)23-19(26)12-5-3-2-4-6-12;/h2-8,11-12,16-17,26-27H,9-10H2,1H3,(H,22,23,24,28);2-8,10-11,15-17,25H,9H2,1H3,(H,21,22,23,26);1H4/t12-,16+,17-;11-,15-,16-,17+;/m01./s1
• InChIKey: AIFLXZNRYDDLIA-GFASDQDSSA-N
• XLogP: 4.77
• TPSA: 197.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.84
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[7-[(2S,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane (CID 157123264) is N-[7-[(2S,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane.

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

The canonical SMILES for N-[7-[(2S,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane is C.C[C@H]1[C@@H](F)[C@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)OC1(CO)CO.C[C@H]1[C@@H](F)[C@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)O[C@@H]1CO.

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

The InChIKey is AIFLXZNRYDDLIA-GFASDQDSSA-N. The full InChI is InChI=1S/C20H21FN4O4.C19H19FN4O3.CH4/c1-12-16(21)17(29-20(12,9-26)10-27)14-7-8-15-18(22-11-23-25(14)15)24-19(28)13-5-3-2-4-6-13;1-11-15(9-25)27-17(16(11)20)13-7-8-14-18(21-10-22-24(13)14)23-19(26)12-5-3-2-4-6-12;/h2-8,11-12,16-17,26-27H,9-10H2,1H3,(H,22,23,24,28);2-8,10-11,15-17,25H,9H2,1H3,(H,21,22,23,26);1H4/t12-,16+,17-;11-,15-,16-,17+;/m01./s1.

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

N-[7-[(2S,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane has a molecular weight of 786.84 g/mol, XLogP of 4.77, 9 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)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane is sourced from PubChem (CID 157123264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).