N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

C41H37F6N11O5S2 — CID 123965925

IUPACN-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
SMILESCn1nc(NS(C)(=O)=O)c2cccc(-c3cnc(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4CCC54)c(-c4cccc5c(NS(C)(=O)=O)nn(C)c45)n3)c21
InChIInChI=1S/C41H37F6N11O5S2/c1-56-35-23(7-5-9-25(35)39(52-56)54-64(3,60)61)29-17-48-33(32(50-29)24-8-6-10-26-36(24)57(2)53-40(26)55-65(4,62)63)28(15-19-13-20(42)16-21(43)14-19)49-30(59)18-58-37-31(34(51-58)38(44)45)22-11-12-27(22)41(37,46)47/h5-10,13-14,16-17,22,27-28,38H,11-12,15,18H2,1-4H3,(H,49,59)(H,52,54)(H,53,55)
InChIKeyDUFFRNFVBGUDFB-UHFFFAOYSA-N
MW941.94 g/mol
LogP6.44
Rot. Bonds13

About N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (PubChem CID 123965925) has the molecular formula C41H37F6N11O5S2 and a molecular weight of 941.94 g/mol. Its IUPAC name is N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
PubChem CID123965925
Molecular FormulaC41H37F6N11O5S2
Molecular Weight941.94 g/mol
Exact Mass941.23
IUPAC NameN-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide
SMILESCn1nc(NS(C)(=O)=O)c2cccc(-c3cnc(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4CCC54)c(-c4cccc5c(NS(C)(=O)=O)nn(C)c45)n3)c21
InChIInChI=1S/C41H37F6N11O5S2/c1-56-35-23(7-5-9-25(35)39(52-56)54-64(3,60)61)29-17-48-33(32(50-29)24-8-6-10-26-36(24)57(2)53-40(26)55-65(4,62)63)28(15-19-13-20(42)16-21(43)14-19)49-30(59)18-58-37-31(34(51-58)38(44)45)22-11-12-27(22)41(37,46)47/h5-10,13-14,16-17,22,27-28,38H,11-12,15,18H2,1-4H3,(H,49,59)(H,52,54)(H,53,55)
InChIKeyDUFFRNFVBGUDFB-UHFFFAOYSA-N
XLogP6.44
TPSA200.68 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.94
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide with MolForge

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Related Compounds

N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 177379938
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 177379939
Deschloro Lenacapavir
CID 170685882
N-[(1S)-1-[5-acetamido-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]acetamide
CID 129900608
N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]acetamide
CID 129900613
N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]acetamide
CID 129901474
N-[(1S)-1-[5-acetamido-3-[3-[acetyl(methylsulfonyl)amino]-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]acetamide
CID 129902602
N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]acetamide
CID 129902754
N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-8-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl]acetamide
CID 129902776
N-[(1S)-1-[5-amino-3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-6-methylpyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 76284876
N-((S)-1-(3-(4-chloro-1-methyl-3-(methylsulfonamido)-1H-indazol-7-yl)-5-phenylpyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-((3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetamide
CID 77461245
2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-1-[3-[4-(difluoromethyl)-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]acetamide
CID 78320141

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?
The IUPAC name of N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide (CID 123965925) is N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide.
What is the SMILES notation for N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?
The canonical SMILES for N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3cnc(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4CCC54)c(-c4cccc5c(NS(C)(=O)=O)nn(C)c45)n3)c21.
What is the InChIKey of N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?
The InChIKey is DUFFRNFVBGUDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F6N11O5S2/c1-56-35-23(7-5-9-25(35)39(52-56)54-64(3,60)61)29-17-48-33(32(50-29)24-8-6-10-26-36(24)57(2)53-40(26)55-65(4,62)63)28(15-19-13-20(42)16-21(43)14-19)49-30(59)18-58-37-31(34(51-58)38(44)45)22-11-12-27(22)41(37,46)47/h5-10,13-14,16-17,22,27-28,38H,11-12,15,18H2,1-4H3,(H,49,59)(H,52,54)(H,53,55).
What are the key properties of N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide?
N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide has a molecular weight of 941.94 g/mol, XLogP of 6.44, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide is sourced from PubChem (CID 123965925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).