[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol

C77H87F4N25O14 — CID 158521646

About [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol

[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol (PubChem CID 158521646) has the molecular formula C77H87F4N25O14 and a molecular weight of 1662.70 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol
• PubChem CID: 158521646
• Molecular Formula: C77H87F4N25O14
• Molecular Weight: 1662.70 g/mol
• Exact Mass: 1661.68
• IUPAC Name: [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol
• SMILES: CC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2ncco2)c2c(N)ncnn12.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(-c3ncco3)c3c(N)ncnn23)C1(C)C.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(-c3ncco3)c3c(N)ncnn23)[C@]1(C)F.C[C@H]1[C@@H](F)[C@H](c2cc(-c3ncco3)c3c(N)ncnn23)O[C@@H]1CO.[C-]#[N+]c1cc([C@@H]2O[C@H](CO)[C@@H](C)[C@H]2F)n2ncnc(N)c12
• InChI: InChI=1S/C17H21N5O3.2C16H18FN5O3.C15H16FN5O3.C13H14FN5O2/c1-9-12(7-23)25-14(17(9,2)3)11-6-10(16-19-4-5-24-16)13-15(18)20-8-21-22(11)13;1-16(2)12(17)10(6-23)25-13(16)9-5-8(15-19-3-4-24-15)11-14(18)20-7-21-22(9)11;1-8-11(6-23)25-13(16(8,2)17)10-5-9(15-19-3-4-24-15)12-14(18)20-7-21-22(10)12;1-7-10(5-22)24-13(11(7)16)9-4-8(15-18-2-3-23-15)12-14(17)19-6-20-21(9)12;1-6-9(4-20)21-12(10(6)14)8-3-7(16-2)11-13(15)17-5-18-19(8)11/h4-6,8-9,12,14,23H,7H2,1-3H3,(H2,18,20,21);3-5,7,10,12-13,23H,6H2,1-2H3,(H2,18,20,21);3-5,7-8,11,13,23H,6H2,1-2H3,(H2,18,20,21);2-4,6-7,10-11,13,22H,5H2,1H3,(H2,17,19,20);3,5-6,9-10,12,20H,4H2,1H3,(H2,15,17,18)/t9-,12-,14+;10-,12-,13+;8-,11-,13+,16-;7-,10-,11-,13+;6-,9-,10-,12+/m11111/s1
• InChIKey: HMHCWZDRSNTANU-NXFHAHGYSA-N
• XLogP: 8.23
• TPSA: 536.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 14
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1662.70
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol?

The IUPAC name of [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol (CID 158521646) is [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol.

What is the SMILES notation for [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol?

The canonical SMILES for [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol is CC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2ncco2)c2c(N)ncnn12.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(-c3ncco3)c3c(N)ncnn23)C1(C)C.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(-c3ncco3)c3c(N)ncnn23)[C@]1(C)F.C[C@H]1[C@@H](F)[C@H](c2cc(-c3ncco3)c3c(N)ncnn23)O[C@@H]1CO.[C-]#[N+]c1cc([C@@H]2O[C@H](CO)[C@@H](C)[C@H]2F)n2ncnc(N)c12.

What is the InChIKey of [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol?

The InChIKey is HMHCWZDRSNTANU-NXFHAHGYSA-N. The full InChI is InChI=1S/C17H21N5O3.2C16H18FN5O3.C15H16FN5O3.C13H14FN5O2/c1-9-12(7-23)25-14(17(9,2)3)11-6-10(16-19-4-5-24-16)13-15(18)20-8-21-22(11)13;1-16(2)12(17)10(6-23)25-13(16)9-5-8(15-19-3-4-24-15)11-14(18)20-7-21-22(9)11;1-8-11(6-23)25-13(16(8,2)17)10-5-9(15-19-3-4-24-15)12-14(18)20-7-21-22(10)12;1-7-10(5-22)24-13(11(7)16)9-4-8(15-18-2-3-23-15)12-14(17)19-6-20-21(9)12;1-6-9(4-20)21-12(10(6)14)8-3-7(16-2)11-13(15)17-5-18-19(8)11/h4-6,8-9,12,14,23H,7H2,1-3H3,(H2,18,20,21);3-5,7,10,12-13,23H,6H2,1-2H3,(H2,18,20,21);3-5,7-8,11,13,23H,6H2,1-2H3,(H2,18,20,21);2-4,6-7,10-11,13,22H,5H2,1H3,(H2,17,19,20);3,5-6,9-10,12,20H,4H2,1H3,(H2,15,17,18)/t9-,12-,14+;10-,12-,13+;8-,11-,13+,16-;7-,10-,11-,13+;6-,9-,10-,12+/m11111/s1.

What are the key properties of [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol?

[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol has a molecular weight of 1662.70 g/mol, XLogP of 8.23, 14 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3S,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol is sourced from PubChem (CID 158521646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).