2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane

C148H192Br9F8N43O14S — CID 159296480

IUPAC2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane
SMILESC.C.C.C.C.C.C.C.C.C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@@H]2c2nc3nc(Br)ccc3[nH]2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2nc3nc(Br)ccc3[nH]2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1c1nc2nc(Br)ccc2[nH]1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccc(Br)nc1N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(Br)ccc1N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nc2nc(Br)ccc2[nH]1.F[C@H]1CN[C@@H](c2nc3nc(Br)ccc3[nH]2)C1.F[C@H]1CN[C@H](c2nc3nc(Br)ccc3[nH]2)C1.Nc1ccc(Br)nc1N.S
InChIInChI=1S/2C26H22BrFN8O2.2C15H20BrFN4O3.2C15H18BrFN4O2.2C10H10BrFN4.C5H6BrN3.11CH4.H2S/c2*1-13(37)24-18-7-15(16-9-29-14(2)30-10-16)3-5-20(18)36(34-24)12-23(38)35-11-17(28)8-21(35)26-31-19-4-6-22(27)32-25(19)33-26;1-15(2,3)24-14(23)21-7-8(17)6-10(21)13(22)19-9-4-5-11(16)20-12(9)18;1-15(2,3)24-14(23)21-7-8(17)6-10(21)13(22)20-12-9(18)4-5-11(16)19-12;2*1-15(2,3)23-14(22)21-7-8(17)6-10(21)13-18-9-4-5-11(16)19-12(9)20-13;2*11-8-2-1-6-9(15-8)16-10(14-6)7-3-5(12)4-13-7;6-4-2-1-3(7)5(8)9-4;;;;;;;;;;;;/h2*3-7,9-10,17,21H,8,11-12H2,1-2H3,(H,31,32,33);4-5,8,10H,6-7H2,1-3H3,(H2,18,20)(H,19,22);4-5,8,10H,6-7,18H2,1-3H3,(H,19,20,22);2*4-5,8,10H,6-7H2,1-3H3,(H,18,19,20);2*1-2,5,7,13H,3-4H2,(H,14,15,16);1-2H,7H2,(H2,8,9);11*1H4;1H2/t17-,21+;17-,21-;3*8-,10+;8-,10-;5-,7+;5-,7-;;;;;;;;;;;;;/m11111111............./s1
InChIKeyLAUBSSJVSKFTKV-XGZRIEPSSA-N
MW3700.64 g/mol
LogP33.91
Rot. Bonds18

About 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane (PubChem CID 159296480) has the molecular formula C148H192Br9F8N43O14S and a molecular weight of 3700.64 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane.

Molecular Properties

Compound Name2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane
PubChem CID159296480
Molecular FormulaC148H192Br9F8N43O14S
Molecular Weight3700.64 g/mol
Exact Mass3689.79
IUPAC Name2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane
SMILESC.C.C.C.C.C.C.C.C.C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@@H]2c2nc3nc(Br)ccc3[nH]2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2nc3nc(Br)ccc3[nH]2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1c1nc2nc(Br)ccc2[nH]1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccc(Br)nc1N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(Br)ccc1N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nc2nc(Br)ccc2[nH]1.F[C@H]1CN[C@@H](c2nc3nc(Br)ccc3[nH]2)C1.F[C@H]1CN[C@H](c2nc3nc(Br)ccc3[nH]2)C1.Nc1ccc(Br)nc1N.S
InChIInChI=1S/2C26H22BrFN8O2.2C15H20BrFN4O3.2C15H18BrFN4O2.2C10H10BrFN4.C5H6BrN3.11CH4.H2S/c2*1-13(37)24-18-7-15(16-9-29-14(2)30-10-16)3-5-20(18)36(34-24)12-23(38)35-11-17(28)8-21(35)26-31-19-4-6-22(27)32-25(19)33-26;1-15(2,3)24-14(23)21-7-8(17)6-10(21)13(22)19-9-4-5-11(16)20-12(9)18;1-15(2,3)24-14(23)21-7-8(17)6-10(21)13(22)20-12-9(18)4-5-11(16)19-12;2*1-15(2,3)23-14(22)21-7-8(17)6-10(21)13-18-9-4-5-11(16)19-12(9)20-13;2*11-8-2-1-6-9(15-8)16-10(14-6)7-3-5(12)4-13-7;6-4-2-1-3(7)5(8)9-4;;;;;;;;;;;;/h2*3-7,9-10,17,21H,8,11-12H2,1-2H3,(H,31,32,33);4-5,8,10H,6-7H2,1-3H3,(H2,18,20)(H,19,22);4-5,8,10H,6-7,18H2,1-3H3,(H,19,20,22);2*4-5,8,10H,6-7H2,1-3H3,(H,18,19,20);2*1-2,5,7,13H,3-4H2,(H,14,15,16);1-2H,7H2,(H2,8,9);11*1H4;1H2/t17-,21+;17-,21-;3*8-,10+;8-,10-;5-,7+;5-,7-;;;;;;;;;;;;;/m11111111............./s1
InChIKeyLAUBSSJVSKFTKV-XGZRIEPSSA-N
XLogP33.91
TPSA754.55 Ų
H-Bond Donors14
H-Bond Acceptors43
Rotatable Bonds18
Heavy Atoms223
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003700.64
LogP ≤ 533.91
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane?
The IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane (CID 159296480) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane.
What is the SMILES notation for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane?
The canonical SMILES for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane is C.C.C.C.C.C.C.C.C.C.C.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@@H]2c2nc3nc(Br)ccc3[nH]2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2nc3nc(Br)ccc3[nH]2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1c1nc2nc(Br)ccc2[nH]1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccc(Br)nc1N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1nc(Br)ccc1N.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nc2nc(Br)ccc2[nH]1.F[C@H]1CN[C@@H](c2nc3nc(Br)ccc3[nH]2)C1.F[C@H]1CN[C@H](c2nc3nc(Br)ccc3[nH]2)C1.Nc1ccc(Br)nc1N.S.
What is the InChIKey of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane?
The InChIKey is LAUBSSJVSKFTKV-XGZRIEPSSA-N. The full InChI is InChI=1S/2C26H22BrFN8O2.2C15H20BrFN4O3.2C15H18BrFN4O2.2C10H10BrFN4.C5H6BrN3.11CH4.H2S/c2*1-13(37)24-18-7-15(16-9-29-14(2)30-10-16)3-5-20(18)36(34-24)12-23(38)35-11-17(28)8-21(35)26-31-19-4-6-22(27)32-25(19)33-26;1-15(2,3)24-14(23)21-7-8(17)6-10(21)13(22)19-9-4-5-11(16)20-12(9)18;1-15(2,3)24-14(23)21-7-8(17)6-10(21)13(22)20-12-9(18)4-5-11(16)19-12;2*1-15(2,3)23-14(22)21-7-8(17)6-10(21)13-18-9-4-5-11(16)19-12(9)20-13;2*11-8-2-1-6-9(15-8)16-10(14-6)7-3-5(12)4-13-7;6-4-2-1-3(7)5(8)9-4;;;;;;;;;;;;/h2*3-7,9-10,17,21H,8,11-12H2,1-2H3,(H,31,32,33);4-5,8,10H,6-7H2,1-3H3,(H2,18,20)(H,19,22);4-5,8,10H,6-7,18H2,1-3H3,(H,19,20,22);2*4-5,8,10H,6-7H2,1-3H3,(H,18,19,20);2*1-2,5,7,13H,3-4H2,(H,14,15,16);1-2H,7H2,(H2,8,9);11*1H4;1H2/t17-,21+;17-,21-;3*8-,10+;8-,10-;5-,7+;5-,7-;;;;;;;;;;;;;/m11111111............./s1.
What are the key properties of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane?
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane has a molecular weight of 3700.64 g/mol, XLogP of 33.91, 18 rotatable bonds, 14 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidin-1-yl]ethanone;5-bromo-2-[(2R,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;5-bromo-2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridine;6-bromopyridine-2,3-diamine;tert-butyl (2S,4R)-2-[(2-amino-6-bromo-3-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-[(3-amino-6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2S,4R)-2-(5-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluoropyrrolidine-1-carboxylate;methane;sulfane is sourced from PubChem (CID 159296480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).