4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride

C144H141Cl5F16N18O15S4 — CID 157194071

IUPAC4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride
SMILESCS(=O)Cl.Cn1nc(CS(C)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C39H34ClF6N5O3S.C34H36ClF2N3O4S.C32H33ClF2N4O3.C28H27ClF2N4O2S.C10H8F4N2O2.CH3ClOS/c1-38(2,53)10-9-23-5-6-25(26-7-8-29(40)32-30(18-55(4)54)48-50(3)35(26)32)33(47-23)20(11-19-12-21(41)15-22(42)13-19)14-24(52)17-51-36-31(34(49-51)37(43)44)27-16-28(27)39(36,45)46;1-33(2,3)44-29(41)17-21(14-20-15-22(36)18-23(37)16-20)31-25(9-8-24(38-31)12-13-34(4,5)42)26-10-11-27(35)30-28(19-45(7)43)39-40(6)32(26)30;1-31(2,3)42-26(40)16-19(13-18-14-20(34)17-21(35)15-18)28-23(8-7-22(37-28)11-12-32(4,5)41)24-9-10-25(33)27-29(24)39(6)38-30(27)36;1-28(2,36)10-9-19-5-6-20(26(33-19)23(32)13-16-11-17(30)14-18(31)12-16)21-7-8-22(29)25-24(15-38(4)37)34-35(3)27(21)25;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-4(2)3/h5-8,12-13,15,20,27-28,37,53H,11,14,16-18H2,1-4H3;8-11,15-16,18,21,42H,14,17,19H2,1-7H3;7-10,14-15,17,19,41H,13,16H2,1-6H3,(H2,36,38);5-8,11-12,14,23,36H,13,15,32H2,1-4H3;3-4,9H,1-2H2,(H,17,18);1H3/t20-,27+,28-,55?;21-,45?;19-;23-,38?;3-,4+;/m11100./s1
InChIKeyAQANHFXWQZNWDU-GLMZKBPWSA-N
MW2973.32 g/mol
LogP28.30
Rot. Bonds34

About 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride (PubChem CID 157194071) has the molecular formula C144H141Cl5F16N18O15S4 and a molecular weight of 2973.32 g/mol. Its IUPAC name is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride.

Molecular Properties

Compound Name4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride
PubChem CID157194071
Molecular FormulaC144H141Cl5F16N18O15S4
Molecular Weight2973.32 g/mol
Exact Mass2968.79
IUPAC Name4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride
SMILESCS(=O)Cl.Cn1nc(CS(C)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C39H34ClF6N5O3S.C34H36ClF2N3O4S.C32H33ClF2N4O3.C28H27ClF2N4O2S.C10H8F4N2O2.CH3ClOS/c1-38(2,53)10-9-23-5-6-25(26-7-8-29(40)32-30(18-55(4)54)48-50(3)35(26)32)33(47-23)20(11-19-12-21(41)15-22(42)13-19)14-24(52)17-51-36-31(34(49-51)37(43)44)27-16-28(27)39(36,45)46;1-33(2,3)44-29(41)17-21(14-20-15-22(36)18-23(37)16-20)31-25(9-8-24(38-31)12-13-34(4,5)42)26-10-11-27(35)30-28(19-45(7)43)39-40(6)32(26)30;1-31(2,3)42-26(40)16-19(13-18-14-20(34)17-21(35)15-18)28-23(8-7-22(37-28)11-12-32(4,5)41)24-9-10-25(33)27-29(24)39(6)38-30(27)36;1-28(2,36)10-9-19-5-6-20(26(33-19)23(32)13-16-11-17(30)14-18(31)12-16)21-7-8-22(29)25-24(15-38(4)37)34-35(3)27(21)25;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-4(2)3/h5-8,12-13,15,20,27-28,37,53H,11,14,16-18H2,1-4H3;8-11,15-16,18,21,42H,14,17,19H2,1-7H3;7-10,14-15,17,19,41H,13,16H2,1-6H3,(H2,36,38);5-8,11-12,14,23,36H,13,15,32H2,1-4H3;3-4,9H,1-2H2,(H,17,18);1H3/t20-,27+,28-,55?;21-,45?;19-;23-,38?;3-,4+;/m11100./s1
InChIKeyAQANHFXWQZNWDU-GLMZKBPWSA-N
XLogP28.30
TPSA466.69 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms202
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002973.32
LogP ≤ 528.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride?
The IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride (CID 157194071) is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride.
What is the SMILES notation for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride?
The canonical SMILES for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride is CS(=O)Cl.Cn1nc(CS(C)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride?
The InChIKey is AQANHFXWQZNWDU-GLMZKBPWSA-N. The full InChI is InChI=1S/C39H34ClF6N5O3S.C34H36ClF2N3O4S.C32H33ClF2N4O3.C28H27ClF2N4O2S.C10H8F4N2O2.CH3ClOS/c1-38(2,53)10-9-23-5-6-25(26-7-8-29(40)32-30(18-55(4)54)48-50(3)35(26)32)33(47-23)20(11-19-12-21(41)15-22(42)13-19)14-24(52)17-51-36-31(34(49-51)37(43)44)27-16-28(27)39(36,45)46;1-33(2,3)44-29(41)17-21(14-20-15-22(36)18-23(37)16-20)31-25(9-8-24(38-31)12-13-34(4,5)42)26-10-11-27(35)30-28(19-45(7)43)39-40(6)32(26)30;1-31(2,3)42-26(40)16-19(13-18-14-20(34)17-21(35)15-18)28-23(8-7-22(37-28)11-12-32(4,5)41)24-9-10-25(33)27-29(24)39(6)38-30(27)36;1-28(2,36)10-9-19-5-6-20(26(33-19)23(32)13-16-11-17(30)14-18(31)12-16)21-7-8-22(29)25-24(15-38(4)37)34-35(3)27(21)25;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-4(2)3/h5-8,12-13,15,20,27-28,37,53H,11,14,16-18H2,1-4H3;8-11,15-16,18,21,42H,14,17,19H2,1-7H3;7-10,14-15,17,19,41H,13,16H2,1-6H3,(H2,36,38);5-8,11-12,14,23,36H,13,15,32H2,1-4H3;3-4,9H,1-2H2,(H,17,18);1H3/t20-,27+,28-,55?;21-,45?;19-;23-,38?;3-,4+;/m11100./s1.
What are the key properties of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride?
4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride has a molecular weight of 2973.32 g/mol, XLogP of 28.30, 34 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfinylmethyl)indazol-7-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;methanesulfinyl chloride is sourced from PubChem (CID 157194071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).