N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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

C40H35F6N11O5S2 — CID 78322961

About N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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

N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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 (PubChem CID 78322961) has the molecular formula C40H35F6N11O5S2 and a molecular weight of 927.91 g/mol. Its IUPAC name is N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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.

Molecular Properties

• Compound Name: N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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
• PubChem CID: 78322961
• Molecular Formula: C40H35F6N11O5S2
• Molecular Weight: 927.91 g/mol
• Exact Mass: 927.22
• IUPAC Name: N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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
• SMILES: Cn1nc(NS(C)(=O)=O)c2cccc(-c3cnc([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)c(-c4cccc5c(NS(C)(=O)=O)nn(C)c45)n3)c21
• InChI: InChI=1S/C40H35F6N11O5S2/c1-55-34-21(7-5-9-23(34)38(51-55)53-63(3,59)60)28-16-47-32(31(49-28)22-8-6-10-24-35(22)56(2)52-39(24)54-64(4,61)62)27(13-18-11-19(41)14-20(42)12-18)48-29(58)17-57-36-30(33(50-57)37(43)44)25-15-26(25)40(36,45)46/h5-12,14,16,25-27,37H,13,15,17H2,1-4H3,(H,48,58)(H,51,53)(H,52,54)/t25-,26+,27-/m0/s1
• InChIKey: UYZGLWURBIKMJU-VJGNERBWSA-N
• XLogP: 6.05
• TPSA: 200.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.91
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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?

The IUPAC name of N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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 (CID 78322961) is N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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.

What is the SMILES notation for N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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?

The canonical SMILES for N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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 is Cn1nc(NS(C)(=O)=O)c2cccc(-c3cnc([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)c(-c4cccc5c(NS(C)(=O)=O)nn(C)c45)n3)c21.

What is the InChIKey of N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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?

The InChIKey is UYZGLWURBIKMJU-VJGNERBWSA-N. The full InChI is InChI=1S/C40H35F6N11O5S2/c1-55-34-21(7-5-9-23(34)38(51-55)53-63(3,59)60)28-16-47-32(31(49-28)22-8-6-10-24-35(22)56(2)52-39(24)54-64(4,61)62)27(13-18-11-19(41)14-20(42)12-18)48-29(58)17-57-36-30(33(50-57)37(43)44)25-15-26(25)40(36,45)46/h5-12,14,16,25-27,37H,13,15,17H2,1-4H3,(H,48,58)(H,51,53)(H,52,54)/t25-,26+,27-/m0/s1.

What are the key properties of N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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?

N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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 has a molecular weight of 927.91 g/mol, XLogP of 6.05, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-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 is sourced from PubChem (CID 78322961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).