4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane

C145H137F26N27O14S4 — CID 159143455

IUPAC4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane
SMILESC.C.C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(N4CC(N)CC4=O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12.CC1=C(c2cc(NS(C)(=O)=O)cnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)C=CC2=NCC(=O)N21.Cc1nc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)cc1N.Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(N4CC(C)(O)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C39H36F7N7O3S.C38H36F6N6O4S.C33H27F7N6O4S.C33H30F6N8O3S.2CH4/c1-51-35-26(5-4-6-27(35)30(49-51)18-57(2,3)56)25-7-8-31(52-16-23(47)14-32(52)55)48-34(25)20(9-19-10-21(40)13-22(41)11-19)12-24(54)17-53-37-33(36(50-53)39(44,45)46)28-15-29(28)38(37,42)43;1-37(52)17-49(18-37)30-8-7-24(25-5-4-6-26-29(16-55(3,53)54)46-48(2)34(25)26)32(45-30)20(9-19-10-21(39)13-22(40)11-19)12-23(51)15-50-35-31(33(47-50)36(41)42)27-14-28(27)38(35,43)44;1-15-22(3-4-26-41-13-27(48)46(15)26)23-10-20(44-51(2,49)50)12-42-29(23)17(5-16-6-18(34)9-19(35)7-16)8-21(47)14-45-31-28(30(43-45)33(38,39)40)24-11-25(24)32(31,36)37;1-14-23(40)12-20(18-5-4-6-19-29(18)46(2)44-32(19)45-51(3,49)50)27(41-14)24(9-15-7-16(34)10-17(35)8-15)42-25(48)13-47-30-26(28(43-47)31(36)37)21-11-22(21)33(30,38)39;;/h4-8,10-11,13,20,23,28-29H,2,9,12,14-18,47H2,1,3H3;4-8,10-11,13,20,27-28,36,52H,9,12,14-18H2,1-3H3;3-4,6-7,9-10,12,17,24-25,44H,5,8,11,13-14H2,1-2H3;4-8,10,12,21-22,24,31H,9,11,13,40H2,1-3H3,(H,42,48)(H,44,45);2*1H4/t20-,23?,28+,29-,57?;20-,27+,28-;17-,24+,25-;21-,22+,24-;;/m1110../s1
InChIKeyKIJPIHRLWBUTAP-ZDSAYQHBSA-N
MW3104.08 g/mol
LogP25.17
Rot. Bonds43

About 4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane

4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane (PubChem CID 159143455) has the molecular formula C145H137F26N27O14S4 and a molecular weight of 3104.08 g/mol. Its IUPAC name is 4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane.

Molecular Properties

Compound Name4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane
PubChem CID159143455
Molecular FormulaC145H137F26N27O14S4
Molecular Weight3104.08 g/mol
Exact Mass3101.93
IUPAC Name4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane
SMILESC.C.C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(N4CC(N)CC4=O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12.CC1=C(c2cc(NS(C)(=O)=O)cnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)C=CC2=NCC(=O)N21.Cc1nc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)cc1N.Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(N4CC(C)(O)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C39H36F7N7O3S.C38H36F6N6O4S.C33H27F7N6O4S.C33H30F6N8O3S.2CH4/c1-51-35-26(5-4-6-27(35)30(49-51)18-57(2,3)56)25-7-8-31(52-16-23(47)14-32(52)55)48-34(25)20(9-19-10-21(40)13-22(41)11-19)12-24(54)17-53-37-33(36(50-53)39(44,45)46)28-15-29(28)38(37,42)43;1-37(52)17-49(18-37)30-8-7-24(25-5-4-6-26-29(16-55(3,53)54)46-48(2)34(25)26)32(45-30)20(9-19-10-21(39)13-22(40)11-19)12-23(51)15-50-35-31(33(47-50)36(41)42)27-14-28(27)38(35,43)44;1-15-22(3-4-26-41-13-27(48)46(15)26)23-10-20(44-51(2,49)50)12-42-29(23)17(5-16-6-18(34)9-19(35)7-16)8-21(47)14-45-31-28(30(43-45)33(38,39)40)24-11-25(24)32(31,36)37;1-14-23(40)12-20(18-5-4-6-19-29(18)46(2)44-32(19)45-51(3,49)50)27(41-14)24(9-15-7-16(34)10-17(35)8-15)42-25(48)13-47-30-26(28(43-47)31(36)37)21-11-22(21)33(30,38)39;;/h4-8,10-11,13,20,23,28-29H,2,9,12,14-18,47H2,1,3H3;4-8,10-11,13,20,27-28,36,52H,9,12,14-18H2,1-3H3;3-4,6-7,9-10,12,17,24-25,44H,5,8,11,13-14H2,1-2H3;4-8,10,12,21-22,24,31H,9,11,13,40H2,1-3H3,(H,42,48)(H,44,45);2*1H4/t20-,23?,28+,29-,57?;20-,27+,28-;17-,24+,25-;21-,22+,24-;;/m1110../s1
InChIKeyKIJPIHRLWBUTAP-ZDSAYQHBSA-N
XLogP25.17
TPSA528.65 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds43
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003104.08
LogP ≤ 525.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane?
The IUPAC name of 4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane (CID 159143455) is 4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane.
What is the SMILES notation for 4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane?
The canonical SMILES for 4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane is C.C.C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(N4CC(N)CC4=O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12.CC1=C(c2cc(NS(C)(=O)=O)cnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)C=CC2=NCC(=O)N21.Cc1nc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(-c2cccc3c(NS(C)(=O)=O)nn(C)c23)cc1N.Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(N4CC(C)(O)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.
What is the InChIKey of 4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane?
The InChIKey is KIJPIHRLWBUTAP-ZDSAYQHBSA-N. The full InChI is InChI=1S/C39H36F7N7O3S.C38H36F6N6O4S.C33H27F7N6O4S.C33H30F6N8O3S.2CH4/c1-51-35-26(5-4-6-27(35)30(49-51)18-57(2,3)56)25-7-8-31(52-16-23(47)14-32(52)55)48-34(25)20(9-19-10-21(40)13-22(41)11-19)12-24(54)17-53-37-33(36(50-53)39(44,45)46)28-15-29(28)38(37,42)43;1-37(52)17-49(18-37)30-8-7-24(25-5-4-6-26-29(16-55(3,53)54)46-48(2)34(25)26)32(45-30)20(9-19-10-21(39)13-22(40)11-19)12-23(51)15-50-35-31(33(47-50)36(41)42)27-14-28(27)38(35,43)44;1-15-22(3-4-26-41-13-27(48)46(15)26)23-10-20(44-51(2,49)50)12-42-29(23)17(5-16-6-18(34)9-19(35)7-16)8-21(47)14-45-31-28(30(43-45)33(38,39)40)24-11-25(24)32(31,36)37;1-14-23(40)12-20(18-5-4-6-19-29(18)46(2)44-32(19)45-51(3,49)50)27(41-14)24(9-15-7-16(34)10-17(35)8-15)42-25(48)13-47-30-26(28(43-47)31(36)37)21-11-22(21)33(30,38)39;;/h4-8,10-11,13,20,23,28-29H,2,9,12,14-18,47H2,1,3H3;4-8,10-11,13,20,27-28,36,52H,9,12,14-18H2,1-3H3;3-4,6-7,9-10,12,17,24-25,44H,5,8,11,13-14H2,1-2H3;4-8,10,12,21-22,24,31H,9,11,13,40H2,1-3H3,(H,42,48)(H,44,45);2*1H4/t20-,23?,28+,29-,57?;20-,27+,28-;17-,24+,25-;21-,22+,24-;;/m1110../s1.
What are the key properties of 4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane?
4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane has a molecular weight of 3104.08 g/mol, XLogP of 25.17, 43 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]pyrrolidin-2-one;N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;(4R)-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)-4-[6-(3-hydroxy-3-methylazetidin-1-yl)-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one;N-[6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-5-(5-methyl-3-oxo-2H-imidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]methanesulfonamide;methane is sourced from PubChem (CID 159143455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).