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

C46H56F2N8O5 — CID 157322257

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

ethane;N-[7-[(2S,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane (PubChem CID 157322257) has the molecular formula C46H56F2N8O5 and a molecular weight of 839.00 g/mol. Its IUPAC name is ethane;N-[7-[(2S,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane.

Molecular Properties

• Compound Name: ethane;N-[7-[(2S,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane
• PubChem CID: 157322257
• Molecular Formula: C46H56F2N8O5
• Molecular Weight: 839.00 g/mol
• Exact Mass: 838.43
• IUPAC Name: ethane;N-[7-[(2S,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane
• SMILES: C.C=C[C@]1(CC)O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1C.CC.CC[C@@]1(CO)O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ncnn23)[C@H](F)[C@@H]1C
• InChI: InChI=1S/C22H23FN4O2.C21H23FN4O3.C2H6.CH4/c1-4-22(5-2)14(3)18(23)19(29-22)16-11-12-17-20(24-13-25-27(16)17)26-21(28)15-9-7-6-8-10-15;1-3-21(11-27)13(2)17(22)18(29-21)15-9-10-16-19(23-12-24-26(15)16)25-20(28)14-7-5-4-6-8-14;1-2;/h4,6-14,18-19H,1,5H2,2-3H3,(H,24,25,26,28);4-10,12-13,17-18,27H,3,11H2,1-2H3,(H,23,24,25,28);1-2H3;1H4/t14-,18+,19-,22+;13-,17+,18-,21-;;/m00../s1
• InChIKey: BEHOWNRKFGNOEW-WSHIVINTSA-N
• XLogP: 9.19
• TPSA: 157.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.00
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethane;N-[7-[(2S,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane (CID 157322257) is ethane;N-[7-[(2S,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-5-ethyl-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 ethane;N-[7-[(2S,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;methane?

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

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

The InChIKey is BEHOWNRKFGNOEW-WSHIVINTSA-N. The full InChI is InChI=1S/C22H23FN4O2.C21H23FN4O3.C2H6.CH4/c1-4-22(5-2)14(3)18(23)19(29-22)16-11-12-17-20(24-13-25-27(16)17)26-21(28)15-9-7-6-8-10-15;1-3-21(11-27)13(2)17(22)18(29-21)15-9-10-16-19(23-12-24-26(15)16)25-20(28)14-7-5-4-6-8-14;1-2;/h4,6-14,18-19H,1,5H2,2-3H3,(H,24,25,26,28);4-10,12-13,17-18,27H,3,11H2,1-2H3,(H,23,24,25,28);1-2H3;1H4/t14-,18+,19-,22+;13-,17+,18-,21-;;/m00../s1.

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

ethane;N-[7-[(2S,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-5-ethyl-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 839.00 g/mol, XLogP of 9.19, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[7-[(2S,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]benzamide;N-[7-[(2S,3R,4R,5R)-5-ethyl-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 157322257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).