8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate

C125H109Br3Cl6F14N26O16S4 — CID 159156467

IUPAC8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate
SMILESCC(C)(O)C#Cc1ccc(-c2ccc(Cl)n3c(CS(C)(=O)=O)nnc23)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CCOC(=O)Cc1nnc2c(Br)ccc(Cl)n12.CS(=O)(=O)Cc1nnc2c(Br)ccc(Cl)n12.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)n2c(CS(C)(=O)=O)nnc12.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)n2c(CS(C)(=O)=O)nnc12.Nc1nnc2c(Br)ccc(Cl)n12.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C37H31ClF6N6O4S.2C27H25ClF2N4O3S.C10H9BrClN3O2.C10H8F4N2O2.C8H7BrClN3O2S.C6H4BrClN4/c1-36(2,52)9-8-22-4-5-24(25-6-7-28(38)50-29(17-55(3,53)54)46-47-35(25)50)31(45-22)19(10-18-11-20(39)14-21(40)12-18)13-23(51)16-49-33-30(32(48-49)34(41)42)26-15-27(26)37(33,43)44;2*1-16(11-17-12-18(29)14-19(30)13-17)25-21(6-5-20(31-25)9-10-27(2,3)35)22-7-8-23(28)34-24(15-38(4,36)37)32-33-26(22)34;1-2-17-9(16)5-8-13-14-10-6(11)3-4-7(12)15(8)10;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-16(14,15)4-7-11-12-8-5(9)2-3-6(10)13(7)8;7-3-1-2-4(8)12-5(3)10-11-6(12)9/h4-7,11-12,14,19,26-27,34,52H,10,13,15-17H2,1-3H3;2*5-8,12-14,16,35H,11,15H2,1-4H3;3-4H,2,5H2,1H3;3-4,9H,1-2H2,(H,17,18);2-3H,4H2,1H3;1-2H,(H2,9,11)/t19-,26+,27-;2*16-;;3-,4+;;/m100.0../s1
InChIKeyKJYKYHMGAUEASR-DMZAKUTQSA-N
MW3078.08 g/mol
LogP23.97
Rot. Bonds31

About 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate

8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate (PubChem CID 159156467) has the molecular formula C125H109Br3Cl6F14N26O16S4 and a molecular weight of 3078.08 g/mol. Its IUPAC name is 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate.

Molecular Properties

Compound Name8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate
PubChem CID159156467
Molecular FormulaC125H109Br3Cl6F14N26O16S4
Molecular Weight3078.08 g/mol
Exact Mass3070.29
IUPAC Name8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate
SMILESCC(C)(O)C#Cc1ccc(-c2ccc(Cl)n3c(CS(C)(=O)=O)nnc23)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CCOC(=O)Cc1nnc2c(Br)ccc(Cl)n12.CS(=O)(=O)Cc1nnc2c(Br)ccc(Cl)n12.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)n2c(CS(C)(=O)=O)nnc12.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)n2c(CS(C)(=O)=O)nnc12.Nc1nnc2c(Br)ccc(Cl)n12.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C37H31ClF6N6O4S.2C27H25ClF2N4O3S.C10H9BrClN3O2.C10H8F4N2O2.C8H7BrClN3O2S.C6H4BrClN4/c1-36(2,52)9-8-22-4-5-24(25-6-7-28(38)50-29(17-55(3,53)54)46-47-35(25)50)31(45-22)19(10-18-11-20(39)14-21(40)12-18)13-23(51)16-49-33-30(32(48-49)34(41)42)26-15-27(26)37(33,43)44;2*1-16(11-17-12-18(29)14-19(30)13-17)25-21(6-5-20(31-25)9-10-27(2,3)35)22-7-8-23(28)34-24(15-38(4,36)37)32-33-26(22)34;1-2-17-9(16)5-8-13-14-10-6(11)3-4-7(12)15(8)10;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-16(14,15)4-7-11-12-8-5(9)2-3-6(10)13(7)8;7-3-1-2-4(8)12-5(3)10-11-6(12)9/h4-7,11-12,14,19,26-27,34,52H,10,13,15-17H2,1-3H3;2*5-8,12-14,16,35H,11,15H2,1-4H3;3-4H,2,5H2,1H3;3-4,9H,1-2H2,(H,17,18);2-3H,4H2,1H3;1-2H,(H2,9,11)/t19-,26+,27-;2*16-;;3-,4+;;/m100.0../s1
InChIKeyKJYKYHMGAUEASR-DMZAKUTQSA-N
XLogP23.97
TPSA559.39 Ų
H-Bond Donors5
H-Bond Acceptors41
Rotatable Bonds31
Heavy Atoms194
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003078.08
LogP ≤ 523.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate?
The IUPAC name of 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate (CID 159156467) is 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate.
What is the SMILES notation for 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate?
The canonical SMILES for 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate is CC(C)(O)C#Cc1ccc(-c2ccc(Cl)n3c(CS(C)(=O)=O)nnc23)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CCOC(=O)Cc1nnc2c(Br)ccc(Cl)n12.CS(=O)(=O)Cc1nnc2c(Br)ccc(Cl)n12.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)n2c(CS(C)(=O)=O)nnc12.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)n2c(CS(C)(=O)=O)nnc12.Nc1nnc2c(Br)ccc(Cl)n12.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate?
The InChIKey is KJYKYHMGAUEASR-DMZAKUTQSA-N. The full InChI is InChI=1S/C37H31ClF6N6O4S.2C27H25ClF2N4O3S.C10H9BrClN3O2.C10H8F4N2O2.C8H7BrClN3O2S.C6H4BrClN4/c1-36(2,52)9-8-22-4-5-24(25-6-7-28(38)50-29(17-55(3,53)54)46-47-35(25)50)31(45-22)19(10-18-11-20(39)14-21(40)12-18)13-23(51)16-49-33-30(32(48-49)34(41)42)26-15-27(26)37(33,43)44;2*1-16(11-17-12-18(29)14-19(30)13-17)25-21(6-5-20(31-25)9-10-27(2,3)35)22-7-8-23(28)34-24(15-38(4,36)37)32-33-26(22)34;1-2-17-9(16)5-8-13-14-10-6(11)3-4-7(12)15(8)10;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-16(14,15)4-7-11-12-8-5(9)2-3-6(10)13(7)8;7-3-1-2-4(8)12-5(3)10-11-6(12)9/h4-7,11-12,14,19,26-27,34,52H,10,13,15-17H2,1-3H3;2*5-8,12-14,16,35H,11,15H2,1-4H3;3-4H,2,5H2,1H3;3-4,9H,1-2H2,(H,17,18);2-3H,4H2,1H3;1-2H,(H2,9,11)/t19-,26+,27-;2*16-;;3-,4+;;/m100.0../s1.
What are the key properties of 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate?
8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate has a molecular weight of 3078.08 g/mol, XLogP of 23.97, 31 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);(4R)-4-[3-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate is sourced from PubChem (CID 159156467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).