4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one

C113H123F11N18O12S3 — CID 158999242

About 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one (PubChem CID 158999242) has the molecular formula C113H123F11N18O12S3 and a molecular weight of 2230.52 g/mol. Its IUPAC name is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one.

Molecular Properties

• Compound Name: 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one
• PubChem CID: 158999242
• Molecular Formula: C113H123F11N18O12S3
• Molecular Weight: 2230.52 g/mol
• Exact Mass: 2228.86
• IUPAC Name: 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one
• SMILES: CN1CCN(S(=O)(=O)Cc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@@H](CC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)Cc4cc(F)cc(F)c4)cccc23)CC1.CN1CCN(S(=O)(=O)Cc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@@H](CC(=O)OC(C)(C)C)Cc4cc(F)cc(F)c4)cccc23)CC1.CN1CCN(S(=O)(=O)Cc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@@H](N)Cc4cc(F)cc(F)c4)cccc23)CC1
• InChI: InChI=1S/C43H42F7N7O4S.C38H45F2N5O5S.C32H36F2N6O3S/c1-41(2,59)11-10-28-8-9-30(31-6-5-7-32-35(52-55(4)38(31)32)23-62(60,61)56-14-12-54(3)13-15-56)37(51-28)25(16-24-17-26(44)20-27(45)18-24)19-29(58)22-57-40-36(39(53-57)43(48,49)50)33-21-34(33)42(40,46)47;1-37(2,3)50-34(46)22-26(19-25-20-27(39)23-28(40)21-25)35-30(12-11-29(41-35)13-14-38(4,5)47)31-9-8-10-32-33(42-44(7)36(31)32)24-51(48,49)45-17-15-43(6)16-18-45;1-32(2,41)11-10-24-8-9-25(30(36-24)28(35)18-21-16-22(33)19-23(34)17-21)26-6-5-7-27-29(37-39(4)31(26)27)20-44(42,43)40-14-12-38(3)13-15-40/h5-9,17-18,20,25,33-34,59H,12-16,19,21-23H2,1-4H3;8-12,20-21,23,26,47H,15-19,22,24H2,1-7H3;5-9,16-17,19,28,41H,12-15,18,20,35H2,1-4H3/t25-,33+,34-;26-;28-/m110/s1
• InChIKey: JRDGDCGFOGYCEI-BLHXMTEXSA-N
• XLogP: 15.05
• TPSA: 361.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2230.52
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?

The IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one (CID 158999242) is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one.

What is the SMILES notation for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?

The canonical SMILES for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one is CN1CCN(S(=O)(=O)Cc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@@H](CC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)Cc4cc(F)cc(F)c4)cccc23)CC1.CN1CCN(S(=O)(=O)Cc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@@H](CC(=O)OC(C)(C)C)Cc4cc(F)cc(F)c4)cccc23)CC1.CN1CCN(S(=O)(=O)Cc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@@H](N)Cc4cc(F)cc(F)c4)cccc23)CC1.

What is the InChIKey of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?

The InChIKey is JRDGDCGFOGYCEI-BLHXMTEXSA-N. The full InChI is InChI=1S/C43H42F7N7O4S.C38H45F2N5O5S.C32H36F2N6O3S/c1-41(2,59)11-10-28-8-9-30(31-6-5-7-32-35(52-55(4)38(31)32)23-62(60,61)56-14-12-54(3)13-15-56)37(51-28)25(16-24-17-26(44)20-27(45)18-24)19-29(58)22-57-40-36(39(53-57)43(48,49)50)33-21-34(33)42(40,46)47;1-37(2,3)50-34(46)22-26(19-25-20-27(39)23-28(40)21-25)35-30(12-11-29(41-35)13-14-38(4,5)47)31-9-8-10-32-33(42-44(7)36(31)32)24-51(48,49)45-17-15-43(6)16-18-45;1-32(2,41)11-10-24-8-9-25(30(36-24)28(35)18-21-16-22(33)19-23(34)17-21)26-6-5-7-27-29(37-39(4)31(26)27)20-44(42,43)40-14-12-38(3)13-15-40/h5-9,17-18,20,25,33-34,59H,12-16,19,21-23H2,1-4H3;8-12,20-21,23,26,47H,15-19,22,24H2,1-7H3;5-9,16-17,19,28,41H,12-15,18,20,35H2,1-4H3/t25-,33+,34-;26-;28-/m110/s1.

What are the key properties of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 2230.52 g/mol, XLogP of 15.05, 27 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]butanoate;(4R)-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 158999242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).