[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol

C78H89F4N27O10S4 — CID 91526451

IUPAC[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(-c3nccs3)c3c(N)ncnn23)C1(C)C.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(-c3nccs3)c3c(N)ncnn23)[C@]1(C)F.C[C@H]1[C@@H](F)[C@H](c2cc(-c3cn[nH]n3)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@@H](F)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C17H21N5O2S.2C16H18FN5O2S.C15H16FN5O2S.C14H16FN7O2/c1-9-12(7-23)24-14(17(9,2)3)11-6-10(16-19-4-5-25-16)13-15(18)20-8-21-22(11)13;1-16(2)12(17)10(6-23)24-13(16)9-5-8(15-19-3-4-25-15)11-14(18)20-7-21-22(9)11;1-8-11(6-23)24-13(16(8,2)17)10-5-9(15-19-3-4-25-15)12-14(18)20-7-21-22(10)12;1-7-10(5-22)23-13(11(7)16)9-4-8(15-18-2-3-24-15)12-14(17)19-6-20-21(9)12;1-6-10(4-23)24-13(11(6)15)9-2-7(8-3-18-21-20-8)12-14(16)17-5-19-22(9)12/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);2-3,5-6,10-11,13,23H,4H2,1H3,(H2,16,17,19)(H,18,20,21)/t9-,12-,14+;10-,12-,13+;8-,11-,13+,16-;7-,10-,11-,13+;6-,10-,11-,13+/m11111/s1
InChIKeyLPUGEZRHMUQLKH-SPAFWRMGSA-N
MW1769.01 g/mol
LogP9.34
Rot. Bonds15

About [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[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-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol (PubChem CID 91526451) has the molecular formula C78H89F4N27O10S4 and a molecular weight of 1769.01 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
PubChem CID91526451
Molecular FormulaC78H89F4N27O10S4
Molecular Weight1769.01 g/mol
Exact Mass1767.61
IUPAC Name[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(-c3nccs3)c3c(N)ncnn23)C1(C)C.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(-c3nccs3)c3c(N)ncnn23)[C@]1(C)F.C[C@H]1[C@@H](F)[C@H](c2cc(-c3cn[nH]n3)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@@H](F)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C17H21N5O2S.2C16H18FN5O2S.C15H16FN5O2S.C14H16FN7O2/c1-9-12(7-23)24-14(17(9,2)3)11-6-10(16-19-4-5-25-16)13-15(18)20-8-21-22(11)13;1-16(2)12(17)10(6-23)24-13(16)9-5-8(15-19-3-4-25-15)11-14(18)20-7-21-22(9)11;1-8-11(6-23)24-13(16(8,2)17)10-5-9(15-19-3-4-25-15)12-14(18)20-7-21-22(10)12;1-7-10(5-22)23-13(11(7)16)9-4-8(15-18-2-3-24-15)12-14(17)19-6-20-21(9)12;1-6-10(4-23)24-13(11(6)15)9-2-7(8-3-18-21-20-8)12-14(16)17-5-19-22(9)12/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);2-3,5-6,10-11,13,23H,4H2,1H3,(H2,16,17,19)(H,18,20,21)/t9-,12-,14+;10-,12-,13+;8-,11-,13+,16-;7-,10-,11-,13+;6-,10-,11-,13+/m11111/s1
InChIKeyLPUGEZRHMUQLKH-SPAFWRMGSA-N
XLogP9.34
TPSA521.48 Ų
H-Bond Donors11
H-Bond Acceptors40
Rotatable Bonds15
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001769.01
LogP ≤ 59.34
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1040

Analyze [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol with MolForge

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Related Compounds

[(2R,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
CID 59185446
[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185453
[(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
CID 59185468
[(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
CID 59185472
[(2S,4R,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-4-methyloxolan-2-yl]methanol
CID 70927183
[(2S,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluorooxolan-2-yl]methanol
CID 71229172
[(2S,3S,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,4-trimethyloxolan-2-yl]methanol
CID 59185455
[(2S,3S,4R,5R)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol
CID 59185484
[(2S,3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-amino-5-iodopyrrolo[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-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-methyloxolan-2-yl]methanol
CID 90694732
[(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol;(2S,3S,4S,5S)-2-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90779886
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-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
CID 91044415
[5-[4-Amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-methyloxolan-2-yl]methanol
CID 91126974

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol?
The IUPAC name of [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol (CID 91526451) is [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol is CC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(-c2nccs2)c2c(N)ncnn12.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(-c3nccs3)c3c(N)ncnn23)C1(C)C.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(-c3nccs3)c3c(N)ncnn23)[C@]1(C)F.C[C@H]1[C@@H](F)[C@H](c2cc(-c3cn[nH]n3)c3c(N)ncnn23)O[C@@H]1CO.C[C@H]1[C@@H](F)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@H]1CO.
What is the InChIKey of [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol?
The InChIKey is LPUGEZRHMUQLKH-SPAFWRMGSA-N. The full InChI is InChI=1S/C17H21N5O2S.2C16H18FN5O2S.C15H16FN5O2S.C14H16FN7O2/c1-9-12(7-23)24-14(17(9,2)3)11-6-10(16-19-4-5-25-16)13-15(18)20-8-21-22(11)13;1-16(2)12(17)10(6-23)24-13(16)9-5-8(15-19-3-4-25-15)11-14(18)20-7-21-22(9)11;1-8-11(6-23)24-13(16(8,2)17)10-5-9(15-19-3-4-25-15)12-14(18)20-7-21-22(10)12;1-7-10(5-22)23-13(11(7)16)9-4-8(15-18-2-3-24-15)12-14(17)19-6-20-21(9)12;1-6-10(4-23)24-13(11(6)15)9-2-7(8-3-18-21-20-8)12-14(16)17-5-19-22(9)12/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);2-3,5-6,10-11,13,23H,4H2,1H3,(H2,16,17,19)(H,18,20,21)/t9-,12-,14+;10-,12-,13+;8-,11-,13+,16-;7-,10-,11-,13+;6-,10-,11-,13+/m11111/s1.
What are the key properties of [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[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-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol has a molecular weight of 1769.01 g/mol, XLogP of 9.34, 15 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-5-[4-amino-5-(1,3-thiazol-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-thiazol-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-thiazol-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-thiazol-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-(2H-triazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol is sourced from PubChem (CID 91526451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).