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

C95H122Cl4F5N31O17 — CID 158140334

IUPAC[(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(N)=O)c2c(N)ncnn12.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](CO)O[C@@H](c2cc(Cl)c3c(N)ncnn23)C1(C)C.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(Cl)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
InChIInChI=1S/C15H21N5O3.C14H19ClN4O2.2C14H18FN5O3.2C13H16ClFN4O2.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;1-7-10(5-20)21-12(14(7,2)3)9-4-8(15)11-13(16)17-6-18-19(9)11;1-14(2)10(15)8(4-21)23-11(14)7-3-6(13(17)22)9-12(16)18-5-19-20(7)9;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;1-6-9(4-20)21-11(13(6,2)15)8-3-7(14)10-12(16)17-5-18-19(8)10;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);4,6-7,10,12,20H,5H2,1-3H3,(H2,16,17,18);3,5,8,10-11,21H,4H2,1-2H3,(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);3,5-6,9,11,20H,4H2,1-2H3,(H2,16,17,18);2,4-5,8-9,11,19H,3H2,1H3,(H2,15,16,17)/t2*7-,10-,12+;8-,10-,11+;6-,9-,11+,14-;8-,10-,11+;6-,9-,11+,13-;5-,8-,9-,11+/m1111111/s1
InChIKeyFTVXOLRHYKTJJU-KLASWAFYSA-N
MW2207.02 g/mol
LogP7.87
Rot. Bonds17

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

[(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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 158140334) has the molecular formula C95H122Cl4F5N31O17 and a molecular weight of 2207.02 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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[(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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 CID158140334
Molecular FormulaC95H122Cl4F5N31O17
Molecular Weight2207.02 g/mol
Exact Mass2203.83
IUPAC Name[(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(N)=O)c2c(N)ncnn12.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](CO)O[C@@H](c2cc(Cl)c3c(N)ncnn23)C1(C)C.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(Cl)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
InChIInChI=1S/C15H21N5O3.C14H19ClN4O2.2C14H18FN5O3.2C13H16ClFN4O2.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;1-7-10(5-20)21-12(14(7,2)3)9-4-8(15)11-13(16)17-6-18-19(9)11;1-14(2)10(15)8(4-21)23-11(14)7-3-6(13(17)22)9-12(16)18-5-19-20(7)9;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;1-6-9(4-20)21-11(13(6,2)15)8-3-7(14)10-12(16)17-5-18-19(8)10;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);4,6-7,10,12,20H,5H2,1-3H3,(H2,16,17,18);3,5,8,10-11,21H,4H2,1-2H3,(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);3,5-6,9,11,20H,4H2,1-2H3,(H2,16,17,18);2,4-5,8-9,11,19H,3H2,1H3,(H2,15,16,17)/t2*7-,10-,12+;8-,10-,11+;6-,9-,11+,14-;8-,10-,11+;6-,9-,11+,13-;5-,8-,9-,11+/m1111111/s1
InChIKeyFTVXOLRHYKTJJU-KLASWAFYSA-N
XLogP7.87
TPSA728.96 Ų
H-Bond Donors17
H-Bond Acceptors45
Rotatable Bonds17
Heavy Atoms152
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002207.02
LogP ≤ 57.87
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1045

Analyze [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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 [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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 158140334) is [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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 [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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 [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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(C(N)=O)c2c(N)ncnn12.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](CO)O[C@@H](c2cc(Cl)c3c(N)ncnn23)C1(C)C.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(Cl)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 [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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 FTVXOLRHYKTJJU-KLASWAFYSA-N. The full InChI is InChI=1S/C15H21N5O3.C14H19ClN4O2.2C14H18FN5O3.2C13H16ClFN4O2.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;1-7-10(5-20)21-12(14(7,2)3)9-4-8(15)11-13(16)17-6-18-19(9)11;1-14(2)10(15)8(4-21)23-11(14)7-3-6(13(17)22)9-12(16)18-5-19-20(7)9;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;1-6-9(4-20)21-11(13(6,2)15)8-3-7(14)10-12(16)17-5-18-19(8)10;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);4,6-7,10,12,20H,5H2,1-3H3,(H2,16,17,18);3,5,8,10-11,21H,4H2,1-2H3,(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);3,5-6,9,11,20H,4H2,1-2H3,(H2,16,17,18);2,4-5,8-9,11,19H,3H2,1H3,(H2,15,16,17)/t2*7-,10-,12+;8-,10-,11+;6-,9-,11+,14-;8-,10-,11+;6-,9-,11+,13-;5-,8-,9-,11+/m1111111/s1.
What are the key properties of [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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?
[(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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 2207.02 g/mol, XLogP of 7.87, 17 rotatable bonds, 17 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(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;[(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-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,5R)-4-fluoro-5-(hydroxymethyl)-3,3-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 158140334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).