N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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

C106H91F21N20O12S3 — CID 161421640

About N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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

N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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 (PubChem CID 161421640) has the molecular formula C106H91F21N20O12S3 and a molecular weight of 2332.18 g/mol. Its IUPAC name is N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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.

Molecular Properties

• Compound Name: N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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
• PubChem CID: 161421640
• Molecular Formula: C106H91F21N20O12S3
• Molecular Weight: 2332.18 g/mol
• Exact Mass: 2330.60
• IUPAC Name: N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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
• SMILES: 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(N(C(C)=O)S(C)(=O)=O)nn(C)c23)c1.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
• InChI: InChI=1S/C37H32F7N7O5S.C35H30F7N7O4S.C34H29F7N6O3S/c1-17(52)46-23-13-27(25-6-5-7-26-32(25)49(3)48-35(26)51(18(2)53)57(4,55)56)31(45-15-23)20(8-19-9-21(38)12-22(39)10-19)11-24(54)16-50-34-30(33(47-50)37(42,43)44)28-14-29(28)36(34,40)41;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;1-46-30-22(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/h5-7,9-10,12-13,15,20,28-29H,8,11,14,16H2,1-4H3,(H,46,52);4-6,8-9,11-12,14,18,26-27H,7,10,13,15,43H2,1-3H3;3-5,7-8,10-11,13,17,25-26H,6,9,12,14-15,42H2,1-2H3/t20-,28+,29-;18-,26+,27-;17-,25+,26-/m111/s1
• InChIKey: VWUSLKYRJMPILF-CFHOJSLCSA-N
• XLogP: 19.26
• TPSA: 420.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2332.18
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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?

The IUPAC name of N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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 (CID 161421640) is N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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.

What is the SMILES notation for N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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?

The canonical SMILES for N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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 is 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(N(C(C)=O)S(C)(=O)=O)nn(C)c23)c1.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.

What is the InChIKey of N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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?

The InChIKey is VWUSLKYRJMPILF-CFHOJSLCSA-N. The full InChI is InChI=1S/C37H32F7N7O5S.C35H30F7N7O4S.C34H29F7N6O3S/c1-17(52)46-23-13-27(25-6-5-7-26-32(25)49(3)48-35(26)51(18(2)53)57(4,55)56)31(45-15-23)20(8-19-9-21(38)12-22(39)10-19)11-24(54)16-50-34-30(33(47-50)37(42,43)44)28-14-29(28)36(34,40)41;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;1-46-30-22(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/h5-7,9-10,12-13,15,20,28-29H,8,11,14,16H2,1-4H3,(H,46,52);4-6,8-9,11-12,14,18,26-27H,7,10,13,15,43H2,1-3H3;3-5,7-8,10-11,13,17,25-26H,6,9,12,14-15,42H2,1-2H3/t20-,28+,29-;18-,26+,27-;17-,25+,26-/m111/s1.

What are the key properties of N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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?

N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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 has a molecular weight of 2332.18 g/mol, XLogP of 19.26, 31 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-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]-3-pyridinyl]acetamide;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)-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 is sourced from PubChem (CID 161421640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).