4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide

C101H90Br4Cl7F9IN25O10S — CID 158016559

About 4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide

4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide (PubChem CID 158016559) has the molecular formula C101H90Br4Cl7F9IN25O10S and a molecular weight of 2711.74 g/mol. Its IUPAC name is 4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide.

Molecular Properties

• Compound Name: 4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide
• PubChem CID: 158016559
• Molecular Formula: C101H90Br4Cl7F9IN25O10S
• Molecular Weight: 2711.74 g/mol
• Exact Mass: 2703.05
• IUPAC Name: 4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide
• SMILES: CC(=O)Cc1nnc2c(Br)ccc(Cl)n12.CC(=O)Cc1nnc2c(Br)ccc(Cl)n12.CC(C)(O)C#Cc1ccc(-c2ccc(Cl)n3c(N)nnc23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)n1.COC(=O)N=C=S.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)n2c(N)nnc12.C[n+]1ccccc1Cl.Fc1nc(Cl)ccc1Br.NNc1nc(Cl)ccc1Br.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.[I-]
• InChI: InChI=1S/C29H29ClF2N6O3.C25H22ClF2N5O.C10H8F4N2O2.2C9H7BrClN3O.C6H7ClN.C5H2BrClFN.C5H5BrClN3.C3H3NO2S.HI/c1-28(2,3)41-27(39)35-22(14-16-12-17(31)15-18(32)13-16)24-20(7-6-19(34-24)10-11-29(4,5)40)21-8-9-23(30)38-25(21)36-37-26(38)33;1-14(10-15-11-16(27)13-17(28)12-15)22-19(5-4-18(30-22)8-9-25(2,3)34)20-6-7-21(26)33-23(20)31-32-24(33)29;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;2*1-5(15)4-8-12-13-9-6(10)2-3-7(11)14(8)9;1-8-5-3-2-4-6(8)7;6-3-1-2-4(7)9-5(3)8;6-3-1-2-4(7)9-5(3)10-8;1-6-3(5)4-2-7;/h6-9,12-13,15,22,40H,14H2,1-5H3,(H2,33,37)(H,35,39);4-7,11-14,34H,10H2,1-3H3,(H2,29,32);3-4,9H,1-2H2,(H,17,18);2*2-3H,4H2,1H3;2-5H,1H3;1-2H;1-2H,8H2,(H,9,10);1H3;1H/q;;;;;+1;;;;/p-1/t22-;14-;3-,4+;;;;;;;/m000......./s1
• InChIKey: KOFRSPKOYYHGKI-UKVIBGNWSA-M
• XLogP: 20.12
• TPSA: 473.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2711.74
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide?

The IUPAC name of 4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide (CID 158016559) is 4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide.

What is the SMILES notation for 4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide?

The canonical SMILES for 4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide is CC(=O)Cc1nnc2c(Br)ccc(Cl)n12.CC(=O)Cc1nnc2c(Br)ccc(Cl)n12.CC(C)(O)C#Cc1ccc(-c2ccc(Cl)n3c(N)nnc23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)n1.COC(=O)N=C=S.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)n2c(N)nnc12.C[n+]1ccccc1Cl.Fc1nc(Cl)ccc1Br.NNc1nc(Cl)ccc1Br.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.[I-].

What is the InChIKey of 4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide?

The InChIKey is KOFRSPKOYYHGKI-UKVIBGNWSA-M. The full InChI is InChI=1S/C29H29ClF2N6O3.C25H22ClF2N5O.C10H8F4N2O2.2C9H7BrClN3O.C6H7ClN.C5H2BrClFN.C5H5BrClN3.C3H3NO2S.HI/c1-28(2,3)41-27(39)35-22(14-16-12-17(31)15-18(32)13-16)24-20(7-6-19(34-24)10-11-29(4,5)40)21-8-9-23(30)38-25(21)36-37-26(38)33;1-14(10-15-11-16(27)13-17(28)12-15)22-19(5-4-18(30-22)8-9-25(2,3)34)20-6-7-21(26)33-23(20)31-32-24(33)29;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;2*1-5(15)4-8-12-13-9-6(10)2-3-7(11)14(8)9;1-8-5-3-2-4-6(8)7;6-3-1-2-4(7)9-5(3)8;6-3-1-2-4(7)9-5(3)10-8;1-6-3(5)4-2-7;/h6-9,12-13,15,22,40H,14H2,1-5H3,(H2,33,37)(H,35,39);4-7,11-14,34H,10H2,1-3H3,(H2,29,32);3-4,9H,1-2H2,(H,17,18);2*2-3H,4H2,1H3;2-5H,1H3;1-2H;1-2H,8H2,(H,9,10);1H3;1H/q;;;;;+1;;;;/p-1/t22-;14-;3-,4+;;;;;;;/m000......./s1.

What are the key properties of 4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide?

4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide has a molecular weight of 2711.74 g/mol, XLogP of 20.12, 17 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-amino-5-chloro-[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;3-bromo-6-chloro-2-fluoropyridine;(3-bromo-6-chloro-2-pyridinyl)hydrazine;bis(1-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-2-one);tert-butyl N-[(1S)-1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;2-chloro-1-methylpyridin-1-ium;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;methyl N-(sulfanylidenemethylidene)carbamate;iodide is sourced from PubChem (CID 158016559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).