N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide

C42H37F6N9O5S2 — CID 160957855

About N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide

N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide (PubChem CID 160957855) has the molecular formula C42H37F6N9O5S2 and a molecular weight of 925.94 g/mol. Its IUPAC name is N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide
• PubChem CID: 160957855
• Molecular Formula: C42H37F6N9O5S2
• Molecular Weight: 925.94 g/mol
• Exact Mass: 925.23
• IUPAC Name: N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide
• SMILES: Cn1nc(CS(C)(=O)=O)c2cccc(-c3nc(-c4cccc5c(NS(C)(=O)=O)nn(C)c45)cnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C42H37F6N9O5S2/c1-55-37-26(32(51-55)19-63(3,59)60)8-5-9-27(37)35-34(49-17-31(50-35)25-7-6-10-28-38(25)56(2)53-41(28)54-64(4,61)62)21(11-20-12-22(43)15-23(44)13-20)14-24(58)18-57-39-33(36(52-57)40(45)46)29-16-30(29)42(39,47)48/h5-10,12-13,15,17,21,29-30,40H,11,14,16,18-19H2,1-4H3,(H,53,54)/t21-,29+,30-/m1/s1
• InChIKey: XITZSNLPMDPJBN-HAQLSYKPSA-N
• XLogP: 7.11
• TPSA: 176.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.94
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide?

The IUPAC name of N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide (CID 160957855) is N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide.

What is the SMILES notation for N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide?

The canonical SMILES for N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide is Cn1nc(CS(C)(=O)=O)c2cccc(-c3nc(-c4cccc5c(NS(C)(=O)=O)nn(C)c45)cnc3[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 N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide?

The InChIKey is XITZSNLPMDPJBN-HAQLSYKPSA-N. The full InChI is InChI=1S/C42H37F6N9O5S2/c1-55-37-26(32(51-55)19-63(3,59)60)8-5-9-27(37)35-34(49-17-31(50-35)25-7-6-10-28-38(25)56(2)53-41(28)54-64(4,61)62)21(11-20-12-22(43)15-23(44)13-20)14-24(58)18-57-39-33(36(52-57)40(45)46)29-16-30(29)42(39,47)48/h5-10,12-13,15,17,21,29-30,40H,11,14,16,18-19H2,1-4H3,(H,53,54)/t21-,29+,30-/m1/s1.

What are the key properties of N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide?

N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide has a molecular weight of 925.94 g/mol, XLogP of 7.11, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[5-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]pyrazin-2-yl]-1-methylindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 160957855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).