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

C54H69Cl2F3N18O10 — CID 90803882

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

[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[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-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide;4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 90803882) has the molecular formula C54H69Cl2F3N18O10 and a molecular weight of 1258.16 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[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-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide;4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[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-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide;4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
• PubChem CID: 90803882
• Molecular Formula: C54H69Cl2F3N18O10
• Molecular Weight: 1258.16 g/mol
• Exact Mass: 1256.48
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[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-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide;4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
• SMILES: CC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(Cl)c2c(N)ncnn12.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(N)=O)c3c(N)ncnn23)C1(C)C.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(N)=O)c3c(N)ncnn23)[C@]1(C)F.C[C@H]1[C@@H](F)[C@H](c2cc(Cl)c3c(N)ncnn23)O[C@@H]1CO
• InChI: InChI=1S/C15H21N5O3.C14H18FN5O3.C13H16ClFN4O2.C12H14ClFN4O2/c1-7-10(5-21)23-12(15(7,2)3)9-4-8(14(17)22)11-13(16)18-6-19-20(9)11;1-6-9(4-21)23-11(14(6,2)15)8-3-7(13(17)22)10-12(16)18-5-19-20(8)10;1-13(2)10(15)8(4-20)21-11(13)7-3-6(14)9-12(16)17-5-18-19(7)9;1-5-8(3-19)20-11(9(5)14)7-2-6(13)10-12(15)16-4-17-18(7)10/h4,6-7,10,12,21H,5H2,1-3H3,(H2,17,22)(H2,16,18,19);3,5-6,9,11,21H,4H2,1-2H3,(H2,17,22)(H2,16,18,19);3,5,8,10-11,20H,4H2,1-2H3,(H2,16,17,18);2,4-5,8-9,11,19H,3H2,1H3,(H2,15,16,17)/t7-,10-,12+;6-,9-,11+,14-;8-,10-,11+;5-,8-,9-,11+/m1111/s1
• InChIKey: LLMFWZBBPLCXEB-URTXLYCFSA-N
• XLogP: 3.84
• TPSA: 428.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.16
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[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-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide;4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 90803882) is [(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[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-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide;4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

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

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[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-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide;4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is CC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(Cl)c2c(N)ncnn12.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(N)=O)c3c(N)ncnn23)C1(C)C.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(N)=O)c3c(N)ncnn23)[C@]1(C)F.C[C@H]1[C@@H](F)[C@H](c2cc(Cl)c3c(N)ncnn23)O[C@@H]1CO.

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

The InChIKey is LLMFWZBBPLCXEB-URTXLYCFSA-N. The full InChI is InChI=1S/C15H21N5O3.C14H18FN5O3.C13H16ClFN4O2.C12H14ClFN4O2/c1-7-10(5-21)23-12(15(7,2)3)9-4-8(14(17)22)11-13(16)18-6-19-20(9)11;1-6-9(4-21)23-11(14(6,2)15)8-3-7(13(17)22)10-12(16)18-5-19-20(8)10;1-13(2)10(15)8(4-20)21-11(13)7-3-6(14)9-12(16)17-5-18-19(7)9;1-5-8(3-19)20-11(9(5)14)7-2-6(13)10-12(15)16-4-17-18(7)10/h4,6-7,10,12,21H,5H2,1-3H3,(H2,17,22)(H2,16,18,19);3,5-6,9,11,21H,4H2,1-2H3,(H2,17,22)(H2,16,18,19);3,5,8,10-11,20H,4H2,1-2H3,(H2,16,17,18);2,4-5,8-9,11,19H,3H2,1H3,(H2,15,16,17)/t7-,10-,12+;6-,9-,11+,14-;8-,10-,11+;5-,8-,9-,11+/m1111/s1.

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

[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[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-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide;4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 1258.16 g/mol, XLogP of 3.84, 10 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[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-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide;4-amino-7-[(2R,4S,5S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 90803882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).