(4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane

C137H121F30N23O11S2 — CID 157287546

IUPAC(4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane
SMILESC.C.CC(=O)c1cc(-c2cc(N)cnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC1=C(c2cc(N)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(-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)c21.Cn1nc(CS(C)(=O)=O)c2cccc(-c3cnc(N4CC(C)(O)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/C37H34F7N7O4S.C34H29F7N6O3S.C32H25F9N4O2.C32H25F7N6O2.2CH4/c1-35(53)16-50(17-35)34-45-13-26(23-5-4-6-24-28(15-56(3,54)55)47-49(2)31(23)24)30(46-34)19(7-18-8-20(38)11-21(39)9-18)10-22(52)14-51-33-29(32(48-51)37(42,43)44)25-12-27(25)36(33,40)41;1-46-30-22(4-3-5-23(30)27(44-46)15-51(2,49)50)24-11-20(42)13-43-29(24)17(6-16-7-18(35)10-19(36)8-16)9-21(48)14-47-32-28(31(45-47)34(39,40)41)25-12-26(25)33(32,37)38;1-15(46)23-10-17(2-3-25(23)35)24-12-21(42)13-43-27(24)18(6-16-7-19(33)11-20(34)8-16)9-22(47)14-45-29-26(28(44-45)30(36)37)31(38,39)4-5-32(29,40)41;1-14-21(2-3-25-41-12-26(47)45(14)25)22-9-19(40)11-42-28(22)16(4-15-5-17(33)8-18(34)6-15)7-20(46)13-44-30-27(29(43-44)32(37,38)39)23-10-24(23)31(30,35)36;;/h4-6,8-9,11,13,19,25,27,53H,7,10,12,14-17H2,1-3H3;3-5,7-8,10-11,13,17,25-26H,6,9,12,14-15,42H2,1-2H3;2-3,7-8,10-13,18,30H,4-6,9,14,42H2,1H3;2-3,5-6,8-9,11,16,23-24H,4,7,10,12-13,40H2,1H3;2*1H4/t19-,25+,27-;17-,25+,26-;18-;16-,23+,24-;;/m1111../s1
InChIKeyBAKJCZGGJNVQGI-WSJRYDFSSA-N
MW2899.70 g/mol
LogP27.50
Rot. Bonds39

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane (PubChem CID 157287546) has the molecular formula C137H121F30N23O11S2 and a molecular weight of 2899.70 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane.

Molecular Properties

Compound Name(4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane
PubChem CID157287546
Molecular FormulaC137H121F30N23O11S2
Molecular Weight2899.70 g/mol
Exact Mass2897.86
IUPAC Name(4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane
SMILESC.C.CC(=O)c1cc(-c2cc(N)cnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC1=C(c2cc(N)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(-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)c21.Cn1nc(CS(C)(=O)=O)c2cccc(-c3cnc(N4CC(C)(O)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/C37H34F7N7O4S.C34H29F7N6O3S.C32H25F9N4O2.C32H25F7N6O2.2CH4/c1-35(53)16-50(17-35)34-45-13-26(23-5-4-6-24-28(15-56(3,54)55)47-49(2)31(23)24)30(46-34)19(7-18-8-20(38)11-21(39)9-18)10-22(52)14-51-33-29(32(48-51)37(42,43)44)25-12-27(25)36(33,40)41;1-46-30-22(4-3-5-23(30)27(44-46)15-51(2,49)50)24-11-20(42)13-43-29(24)17(6-16-7-18(35)10-19(36)8-16)9-21(48)14-47-32-28(31(45-47)34(39,40)41)25-12-26(25)33(32,37)38;1-15(46)23-10-17(2-3-25(23)35)24-12-21(42)13-43-27(24)18(6-16-7-19(33)11-20(34)8-16)9-22(47)14-45-29-26(28(44-45)30(36)37)31(38,39)4-5-32(29,40)41;1-14-21(2-3-25-41-12-26(47)45(14)25)22-9-19(40)11-42-28(22)16(4-15-5-17(33)8-18(34)6-15)7-20(46)13-44-30-27(29(43-44)32(37,38)39)23-10-24(23)31(30,35)36;;/h4-6,8-9,11,13,19,25,27,53H,7,10,12,14-17H2,1-3H3;3-5,7-8,10-11,13,17,25-26H,6,9,12,14-15,42H2,1-2H3;2-3,7-8,10-13,18,30H,4-6,9,14,42H2,1H3;2-3,5-6,8-9,11,16,23-24H,4,7,10,12-13,40H2,1H3;2*1H4/t19-,25+,27-;17-,25+,26-;18-;16-,23+,24-;;/m1111../s1
InChIKeyBAKJCZGGJNVQGI-WSJRYDFSSA-N
XLogP27.50
TPSA459.20 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds39
Heavy Atoms203
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002899.70
LogP ≤ 527.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Analyze (4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane?
The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane (CID 157287546) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane.
What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane?
The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane is C.C.CC(=O)c1cc(-c2cc(N)cnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC1=C(c2cc(N)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(-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)c21.Cn1nc(CS(C)(=O)=O)c2cccc(-c3cnc(N4CC(C)(O)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 (4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane?
The InChIKey is BAKJCZGGJNVQGI-WSJRYDFSSA-N. The full InChI is InChI=1S/C37H34F7N7O4S.C34H29F7N6O3S.C32H25F9N4O2.C32H25F7N6O2.2CH4/c1-35(53)16-50(17-35)34-45-13-26(23-5-4-6-24-28(15-56(3,54)55)47-49(2)31(23)24)30(46-34)19(7-18-8-20(38)11-21(39)9-18)10-22(52)14-51-33-29(32(48-51)37(42,43)44)25-12-27(25)36(33,40)41;1-46-30-22(4-3-5-23(30)27(44-46)15-51(2,49)50)24-11-20(42)13-43-29(24)17(6-16-7-18(35)10-19(36)8-16)9-21(48)14-47-32-28(31(45-47)34(39,40)41)25-12-26(25)33(32,37)38;1-15(46)23-10-17(2-3-25(23)35)24-12-21(42)13-43-27(24)18(6-16-7-19(33)11-20(34)8-16)9-22(47)14-45-29-26(28(44-45)30(36)37)31(38,39)4-5-32(29,40)41;1-14-21(2-3-25-41-12-26(47)45(14)25)22-9-19(40)11-42-28(22)16(4-15-5-17(33)8-18(34)6-15)7-20(46)13-44-30-27(29(43-44)32(37,38)39)23-10-24(23)31(30,35)36;;/h4-6,8-9,11,13,19,25,27,53H,7,10,12,14-17H2,1-3H3;3-5,7-8,10-11,13,17,25-26H,6,9,12,14-15,42H2,1-2H3;2-3,7-8,10-13,18,30H,4-6,9,14,42H2,1H3;2-3,5-6,8-9,11,16,23-24H,4,7,10,12-13,40H2,1H3;2*1H4/t19-,25+,27-;17-,25+,26-;18-;16-,23+,24-;;/m1111../s1.
What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane?
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane has a molecular weight of 2899.70 g/mol, XLogP of 27.50, 39 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-5-amino-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[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]-5-methyl-2H-imidazo[1,2-a]pyridin-3-one;(4R)-4-[5-amino-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]-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]pentan-2-one;(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-[2-(3-hydroxy-3-methylazetidin-1-yl)-5-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrimidin-4-yl]pentan-2-one;methane is sourced from PubChem (CID 157287546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).