N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane

C146H131F31N26O15S3 — CID 161273500

IUPACN-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane
SMILESC.C.C.CC(=O)N(c1nn(C)c2c(-c3cc(N)cnc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12)S(C)(=O)=O.CC(=O)Nc1cnc([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)c1.CC1=C(c2cc(NC(=O)C(F)(F)F)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.Cn1nc(CS(C)(=O)=O)c2cccc(-c3cnc(N4CC5(COC5)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C38H34F7N7O4S.C36H31F7N6O4S.C35H30F7N7O4S.C34H24F10N6O3.3CH4/c1-50-32-24(4-3-5-25(32)29(48-50)14-57(2,54)55)27-12-46-35(51-15-36(16-51)17-56-18-36)47-31(27)20(6-19-7-21(39)10-22(40)8-19)9-23(53)13-52-34-30(33(49-52)38(43,44)45)26-11-28(26)37(34,41)42;1-17(50)45-22-12-26(24-5-4-6-25-29(16-54(3,52)53)46-48(2)32(24)25)31(44-14-22)19(7-18-8-20(37)11-21(38)9-18)10-23(51)15-49-34-30(33(47-49)36(41,42)43)27-13-28(27)35(34,39)40;1-16(50)49(54(3,52)53)33-24-6-4-5-23(30(24)47(2)46-33)25-12-21(43)14-44-29(25)18(7-17-8-19(36)11-20(37)9-17)10-22(51)15-48-32-28(31(45-48)35(40,41)42)26-13-27(26)34(32,38)39;1-14-21(2-3-25-45-12-26(52)50(14)25)22-9-19(47-31(53)34(42,43)44)11-46-28(22)16(4-15-5-17(35)8-18(36)6-15)7-20(51)13-49-30-27(29(48-49)33(39,40)41)23-10-24(23)32(30,37)38;;;/h3-5,7-8,10,12,20,26,28H,6,9,11,13-18H2,1-2H3;4-6,8-9,11-12,14,19,27-28H,7,10,13,15-16H2,1-3H3,(H,45,50);4-6,8-9,11-12,14,18,26-27H,7,10,13,15,43H2,1-3H3;2-3,5-6,8-9,11,16,23-24H,4,7,10,12-13H2,1H3,(H,47,53);3*1H4/t20-,26+,28-;19-,27+,28-;18-,26+,27-;16-,23+,24-;;;/m1111.../s1
InChIKeyVEDBHFXLTQTSRF-UEDYRNEESA-N
MW3174.96 g/mol
LogP27.86
Rot. Bonds41

About N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane

N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane (PubChem CID 161273500) has the molecular formula C146H131F31N26O15S3 and a molecular weight of 3174.96 g/mol. Its IUPAC name is N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane.

Molecular Properties

Compound NameN-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane
PubChem CID161273500
Molecular FormulaC146H131F31N26O15S3
Molecular Weight3174.96 g/mol
Exact Mass3172.90
IUPAC NameN-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane
SMILESC.C.C.CC(=O)N(c1nn(C)c2c(-c3cc(N)cnc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12)S(C)(=O)=O.CC(=O)Nc1cnc([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)c1.CC1=C(c2cc(NC(=O)C(F)(F)F)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.Cn1nc(CS(C)(=O)=O)c2cccc(-c3cnc(N4CC5(COC5)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C38H34F7N7O4S.C36H31F7N6O4S.C35H30F7N7O4S.C34H24F10N6O3.3CH4/c1-50-32-24(4-3-5-25(32)29(48-50)14-57(2,54)55)27-12-46-35(51-15-36(16-51)17-56-18-36)47-31(27)20(6-19-7-21(39)10-22(40)8-19)9-23(53)13-52-34-30(33(49-52)38(43,44)45)26-11-28(26)37(34,41)42;1-17(50)45-22-12-26(24-5-4-6-25-29(16-54(3,52)53)46-48(2)32(24)25)31(44-14-22)19(7-18-8-20(37)11-21(38)9-18)10-23(51)15-49-34-30(33(47-49)36(41,42)43)27-13-28(27)35(34,39)40;1-16(50)49(54(3,52)53)33-24-6-4-5-23(30(24)47(2)46-33)25-12-21(43)14-44-29(25)18(7-17-8-19(36)11-20(37)9-17)10-22(51)15-48-32-28(31(45-48)35(40,41)42)26-13-27(26)34(32,38)39;1-14-21(2-3-25-45-12-26(52)50(14)25)22-9-19(47-31(53)34(42,43)44)11-46-28(22)16(4-15-5-17(35)8-18(36)6-15)7-20(51)13-49-30-27(29(48-49)33(39,40)41)23-10-24(23)32(30,37)38;;;/h3-5,7-8,10,12,20,26,28H,6,9,11,13-18H2,1-2H3;4-6,8-9,11-12,14,19,27-28H,7,10,13,15-16H2,1-3H3,(H,45,50);4-6,8-9,11-12,14,18,26-27H,7,10,13,15,43H2,1-3H3;2-3,5-6,8-9,11,16,23-24H,4,7,10,12-13H2,1H3,(H,47,53);3*1H4/t20-,26+,28-;19-,27+,28-;18-,26+,27-;16-,23+,24-;;;/m1111.../s1
InChIKeyVEDBHFXLTQTSRF-UEDYRNEESA-N
XLogP27.86
TPSA509.56 Ų
H-Bond Donors3
H-Bond Acceptors37
Rotatable Bonds41
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003174.96
LogP ≤ 527.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1037

Analyze N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane?
The IUPAC name of N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane (CID 161273500) is N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane.
What is the SMILES notation for N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane?
The canonical SMILES for N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane is C.C.C.CC(=O)N(c1nn(C)c2c(-c3cc(N)cnc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12)S(C)(=O)=O.CC(=O)Nc1cnc([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)c1.CC1=C(c2cc(NC(=O)C(F)(F)F)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.Cn1nc(CS(C)(=O)=O)c2cccc(-c3cnc(N4CC5(COC5)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.
What is the InChIKey of N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane?
The InChIKey is VEDBHFXLTQTSRF-UEDYRNEESA-N. The full InChI is InChI=1S/C38H34F7N7O4S.C36H31F7N6O4S.C35H30F7N7O4S.C34H24F10N6O3.3CH4/c1-50-32-24(4-3-5-25(32)29(48-50)14-57(2,54)55)27-12-46-35(51-15-36(16-51)17-56-18-36)47-31(27)20(6-19-7-21(39)10-22(40)8-19)9-23(53)13-52-34-30(33(49-52)38(43,44)45)26-11-28(26)37(34,41)42;1-17(50)45-22-12-26(24-5-4-6-25-29(16-54(3,52)53)46-48(2)32(24)25)31(44-14-22)19(7-18-8-20(37)11-21(38)9-18)10-23(51)15-49-34-30(33(47-49)36(41,42)43)27-13-28(27)35(34,39)40;1-16(50)49(54(3,52)53)33-24-6-4-5-23(30(24)47(2)46-33)25-12-21(43)14-44-29(25)18(7-17-8-19(36)11-20(37)9-17)10-22(51)15-48-32-28(31(45-48)35(40,41)42)26-13-27(26)34(32,38)39;1-14-21(2-3-25-45-12-26(52)50(14)25)22-9-19(47-31(53)34(42,43)44)11-46-28(22)16(4-15-5-17(35)8-18(36)6-15)7-20(51)13-49-30-27(29(48-49)33(39,40)41)23-10-24(23)32(30,37)38;;;/h3-5,7-8,10,12,20,26,28H,6,9,11,13-18H2,1-2H3;4-6,8-9,11-12,14,19,27-28H,7,10,13,15-16H2,1-3H3,(H,45,50);4-6,8-9,11-12,14,18,26-27H,7,10,13,15,43H2,1-3H3;2-3,5-6,8-9,11,16,23-24H,4,7,10,12-13H2,1H3,(H,47,53);3*1H4/t20-,26+,28-;19-,27+,28-;18-,26+,27-;16-,23+,24-;;;/m1111.../s1.
What are the key properties of N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane?
N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane has a molecular weight of 3174.96 g/mol, XLogP of 27.86, 41 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[5-amino-2-[(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]-3-pyridinyl]-1-methylindazol-3-yl]-N-methylsulfonylacetamide;(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-[5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]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-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-3-pyridinyl]acetamide;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]-2,2,2-trifluoroacetamide;methane is sourced from PubChem (CID 161273500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).