N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol

C67H83F3N12O10Si — CID 157247177

About N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol

N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol (PubChem CID 157247177) has the molecular formula C67H83F3N12O10Si and a molecular weight of 1301.55 g/mol. Its IUPAC name is N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol.

Molecular Properties

• Compound Name: N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol
• PubChem CID: 157247177
• Molecular Formula: C67H83F3N12O10Si
• Molecular Weight: 1301.55 g/mol
• Exact Mass: 1300.61
• IUPAC Name: N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol
• SMILES: C=C1O[C@@H](c2ccc3c(C)ncnn23)[C@H](F)[C@@H]1O.C=C1O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ccnn23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.CC[C@@]1(CO)O[C@@H](c2ccc3c(C)ncnn23)[C@H](F)[C@@H]1C.Cc1ncnn2c([C@@H]3OC(CO)(CO)[C@@H](C)[C@H]3F)ccc12
• InChI: InChI=1S/C26H33N3O3Si.C15H20FN3O2.C14H18FN3O3.C12H12FN3O2/c1-17-18(2)31-24(23(17)32-33(6,7)26(3,4)5)22-14-13-21-20(15-16-27-29(21)22)28-25(30)19-11-9-8-10-12-19;1-4-15(7-20)9(2)13(16)14(21-15)12-6-5-11-10(3)17-8-18-19(11)12;1-8-12(15)13(21-14(8,5-19)6-20)11-4-3-10-9(2)16-7-17-18(10)11;1-6-8-3-4-9(16(8)15-5-14-6)12-10(13)11(17)7(2)18-12/h8-17,23-24H,2H2,1,3-7H3,(H,28,30);5-6,8-9,13-14,20H,4,7H2,1-3H3;3-4,7-8,12-13,19-20H,5-6H2,1-2H3;3-5,10-12,17H,2H2,1H3/t17-,23-,24+;9-,13+,14-,15-;8-,12+,13-;10-,11-,12+/m1001/s1
• InChIKey: AVXNMOFXXZIQPU-QKMXDBONSA-N
• XLogP: 10.55
• TPSA: 264.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.55
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol?

The IUPAC name of N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol (CID 157247177) is N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol.

What is the SMILES notation for N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol?

The canonical SMILES for N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol is C=C1O[C@@H](c2ccc3c(C)ncnn23)[C@H](F)[C@@H]1O.C=C1O[C@@H](c2ccc3c(NC(=O)c4ccccc4)ccnn23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.CC[C@@]1(CO)O[C@@H](c2ccc3c(C)ncnn23)[C@H](F)[C@@H]1C.Cc1ncnn2c([C@@H]3OC(CO)(CO)[C@@H](C)[C@H]3F)ccc12.

What is the InChIKey of N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol?

The InChIKey is AVXNMOFXXZIQPU-QKMXDBONSA-N. The full InChI is InChI=1S/C26H33N3O3Si.C15H20FN3O2.C14H18FN3O3.C12H12FN3O2/c1-17-18(2)31-24(23(17)32-33(6,7)26(3,4)5)22-14-13-21-20(15-16-27-29(21)22)28-25(30)19-11-9-8-10-12-19;1-4-15(7-20)9(2)13(16)14(21-15)12-6-5-11-10(3)17-8-18-19(11)12;1-8-12(15)13(21-14(8,5-19)6-20)11-4-3-10-9(2)16-7-17-18(10)11;1-6-8-3-4-9(16(8)15-5-14-6)12-10(13)11(17)7(2)18-12/h8-17,23-24H,2H2,1,3-7H3,(H,28,30);5-6,8-9,13-14,20H,4,7H2,1-3H3;3-4,7-8,12-13,19-20H,5-6H2,1-2H3;3-5,10-12,17H,2H2,1H3/t17-,23-,24+;9-,13+,14-,15-;8-,12+,13-;10-,11-,12+/m1001/s1.

What are the key properties of N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol?

N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol has a molecular weight of 1301.55 g/mol, XLogP of 10.55, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-methylideneoxolan-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]benzamide;[(2R,3R,4R,5S)-2-ethyl-4-fluoro-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;[(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-3-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol is sourced from PubChem (CID 157247177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).