(3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

C40H35F6N11O5S2 — CID 140710088

IUPAC(3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
SMILESCn1nc(NS(C)(=O)=O)c2cccc(-c3cnc([C@@H](Cc4cc(F)cc(F)c4)C(C(N)=O)n4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)c(-c4cccc5c(NS(C)(=O)=O)nn(C)c45)n3)c21
InChIInChI=1S/C40H35F6N11O5S2/c1-55-32-20(7-5-9-22(32)38(51-55)53-63(3,59)60)27-16-48-29(30(49-27)21-8-6-10-23-33(21)56(2)52-39(23)54-64(4,61)62)25(13-17-11-18(41)14-19(42)12-17)34(37(47)58)57-35-28(31(50-57)36(43)44)24-15-26(24)40(35,45)46/h5-12,14,16,24-26,34,36H,13,15H2,1-4H3,(H2,47,58)(H,51,53)(H,52,54)/t24-,25+,26+,34?/m0/s1
InChIKeyTXOLUJAKPGWVGM-XNVHYTQCSA-N
MW927.91 g/mol
LogP6.00
Rot. Bonds13

About (3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide

(3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (PubChem CID 140710088) has the molecular formula C40H35F6N11O5S2 and a molecular weight of 927.91 g/mol. Its IUPAC name is (3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.

Molecular Properties

Compound Name(3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
PubChem CID140710088
Molecular FormulaC40H35F6N11O5S2
Molecular Weight927.91 g/mol
Exact Mass927.22
IUPAC Name(3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
SMILESCn1nc(NS(C)(=O)=O)c2cccc(-c3cnc([C@@H](Cc4cc(F)cc(F)c4)C(C(N)=O)n4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)c(-c4cccc5c(NS(C)(=O)=O)nn(C)c45)n3)c21
InChIInChI=1S/C40H35F6N11O5S2/c1-55-32-20(7-5-9-22(32)38(51-55)53-63(3,59)60)27-16-48-29(30(49-27)21-8-6-10-23-33(21)56(2)52-39(23)54-64(4,61)62)25(13-17-11-18(41)14-19(42)12-17)34(37(47)58)57-35-28(31(50-57)36(43)44)24-15-26(24)40(35,45)46/h5-12,14,16,24-26,34,36H,13,15H2,1-4H3,(H2,47,58)(H,51,53)(H,52,54)/t24-,25+,26+,34?/m0/s1
InChIKeyTXOLUJAKPGWVGM-XNVHYTQCSA-N
XLogP6.00
TPSA214.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.91
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-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
(S)-N-(1-(3-(1-methyl-3-(methylsulfonamido)-1H-indazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-((3bS,4aR)-5,5-difluoro-3-(difluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetamide
CID 78321403
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
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(1-propan-2-ylpyrazol-4-yl)pyridin-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 78324224
2-((3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)-N-((S)-2-(3,5-difluorophenyl)-1-(6-(3-hydroxy-3-methylbut-1-yn-1-yl)-3-(1-methyl-3-(methylsulfonamido)-1H-indazol-7-yl)pyridin-2-yl)ethyl)acetamide
CID 78324529
N-((S)-1-(5-amino-3-(1-methyl-3-(methylsulfonamido)-1H-indazol-7-yl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-((3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetamide
CID 90281176
N-[(1S)-1-[5-amino-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]pyridin-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 90281212

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
The IUPAC name of (3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide (CID 140710088) is (3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide.
What is the SMILES notation for (3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
The canonical SMILES for (3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is Cn1nc(NS(C)(=O)=O)c2cccc(-c3cnc([C@@H](Cc4cc(F)cc(F)c4)C(C(N)=O)n4nc(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 (3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
The InChIKey is TXOLUJAKPGWVGM-XNVHYTQCSA-N. The full InChI is InChI=1S/C40H35F6N11O5S2/c1-55-32-20(7-5-9-22(32)38(51-55)53-63(3,59)60)27-16-48-29(30(49-27)21-8-6-10-23-33(21)56(2)52-39(23)54-64(4,61)62)25(13-17-11-18(41)14-19(42)12-17)34(37(47)58)57-35-28(31(50-57)36(43)44)24-15-26(24)40(35,45)46/h5-12,14,16,24-26,34,36H,13,15H2,1-4H3,(H2,47,58)(H,51,53)(H,52,54)/t24-,25+,26+,34?/m0/s1.
What are the key properties of (3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide?
(3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide has a molecular weight of 927.91 g/mol, XLogP of 6.00, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3,5-bis[3-(methanesulfonamido)-1-methylindazol-7-yl]pyrazin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide is sourced from PubChem (CID 140710088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).