4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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

C82H80Cl2F12N12O9S2 — CID 159425267

About 4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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

4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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 (PubChem CID 159425267) has the molecular formula C82H80Cl2F12N12O9S2 and a molecular weight of 1740.63 g/mol. Its IUPAC name is 4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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.

Molecular Properties

• Compound Name: 4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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
• PubChem CID: 159425267
• Molecular Formula: C82H80Cl2F12N12O9S2
• Molecular Weight: 1740.63 g/mol
• Exact Mass: 1738.48
• IUPAC Name: 4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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
• SMILES: CN(C)c1cc(-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(C)c23)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)nc1C#CC(C)(C)O.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)c(N(C)C)cc1-c1ccc(Cl)c2c(CS(C)(=O)=O)nn(C)c12.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
• InChI: InChI=1S/C41H39ClF6N6O4S.C31H33ClF2N4O3S.C10H8F4N2O2/c1-40(2,56)10-9-30-32(52(3)4)17-26(25-7-8-29(42)34-31(19-59(6,57)58)50-53(5)37(25)34)35(49-30)21(11-20-12-22(43)15-23(44)13-20)14-24(55)18-54-38-33(36(51-54)39(45)46)27-16-28(27)41(38,47)48;1-18(12-19-13-20(33)15-21(34)14-19)29-23(16-27(37(4)5)25(35-29)10-11-31(2,3)39)22-8-9-24(32)28-26(17-42(7,40)41)36-38(6)30(22)28;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h7-8,12-13,15,17,21,27-28,39,56H,11,14,16,18-19H2,1-6H3;8-9,13-16,18,39H,12,17H2,1-7H3;3-4,9H,1-2H2,(H,17,18)/t21-,27+,28-;18-;3-,4+/m100/s1
• InChIKey: LQGPZTIYPXGZBP-OPLTUQDKSA-N
• XLogP: 15.39
• TPSA: 266.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.63
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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?

The IUPAC name of 4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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 (CID 159425267) is 4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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.

What is the SMILES notation for 4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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?

The canonical SMILES for 4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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 is CN(C)c1cc(-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(C)c23)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)nc1C#CC(C)(C)O.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)c(N(C)C)cc1-c1ccc(Cl)c2c(CS(C)(=O)=O)nn(C)c12.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.

What is the InChIKey of 4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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?

The InChIKey is LQGPZTIYPXGZBP-OPLTUQDKSA-N. The full InChI is InChI=1S/C41H39ClF6N6O4S.C31H33ClF2N4O3S.C10H8F4N2O2/c1-40(2,56)10-9-30-32(52(3)4)17-26(25-7-8-29(42)34-31(19-59(6,57)58)50-53(5)37(25)34)35(49-30)21(11-20-12-22(43)15-23(44)13-20)14-24(55)18-54-38-33(36(51-54)39(45)46)27-16-28(27)41(38,47)48;1-18(12-19-13-20(33)15-21(34)14-19)29-23(16-27(37(4)5)25(35-29)10-11-31(2,3)39)22-8-9-24(32)28-26(17-42(7,40)41)36-38(6)30(22)28;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h7-8,12-13,15,17,21,27-28,39,56H,11,14,16,18-19H2,1-6H3;8-9,13-16,18,39H,12,17H2,1-7H3;3-4,9H,1-2H2,(H,17,18)/t21-,27+,28-;18-;3-,4+/m100/s1.

What are the key properties of 4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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?

4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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 has a molecular weight of 1740.63 g/mol, XLogP of 15.39, 22 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-3-(dimethylamino)-2-pyridinyl]-2-methylbut-3-yn-2-ol;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(dimethylamino)-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 is sourced from PubChem (CID 159425267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).