N-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C119H109Cl3F18N24O15S3 — CID 163861618

IUPACN-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCC(C)[C@@H](C)Oc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@H]3C[C@@H]43)nc2c1.CC(C)[C@H](C)Oc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@H]3C[C@@H]43)nc2c1.CCCCOc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@H]3C[C@@H]43)nc2c1
InChIInChI=1S/2C40H37ClF6N8O5S.C39H35ClF6N8O5S/c2*1-17(2)18(3)60-22-6-7-23-27(14-22)49-38(55(39(23)57)29-9-8-26(41)32-34(29)53(4)51-37(32)52-61(5,58)59)28(12-19-10-20(42)13-21(43)11-19)48-30(56)16-54-35-31(33(50-54)36(44)45)24-15-25(24)40(35,46)47;1-4-5-10-59-21-6-7-22-26(15-21)48-37(54(38(22)56)28-9-8-25(40)31-33(28)52(2)50-36(31)51-60(3,57)58)27(13-18-11-19(41)14-20(42)12-18)47-29(55)17-53-34-30(32(49-53)35(43)44)23-16-24(23)39(34,45)46/h2*6-11,13-14,17-18,24-25,28,36H,12,15-16H2,1-5H3,(H,48,56)(H,51,52);6-9,11-12,14-15,23-24,27,35H,4-5,10,13,16-17H2,1-3H3,(H,47,55)(H,50,51)/t18-,24+,25-,28-;18-,24-,25+,28+;23-,24+,27+/m011/s1
InChIKeyPDAGCAYWKWQRBF-GJRBYZDZSA-N
MW2659.86 g/mol
LogP22.08
Rot. Bonds40

About N-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 163861618) has the molecular formula C119H109Cl3F18N24O15S3 and a molecular weight of 2659.86 g/mol. Its IUPAC name is N-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID163861618
Molecular FormulaC119H109Cl3F18N24O15S3
Molecular Weight2659.86 g/mol
Exact Mass2656.64
IUPAC NameN-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCC(C)[C@@H](C)Oc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@H]3C[C@@H]43)nc2c1.CC(C)[C@H](C)Oc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@H]3C[C@@H]43)nc2c1.CCCCOc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@H]3C[C@@H]43)nc2c1
InChIInChI=1S/2C40H37ClF6N8O5S.C39H35ClF6N8O5S/c2*1-17(2)18(3)60-22-6-7-23-27(14-22)49-38(55(39(23)57)29-9-8-26(41)32-34(29)53(4)51-37(32)52-61(5,58)59)28(12-19-10-20(42)13-21(43)11-19)48-30(56)16-54-35-31(33(50-54)36(44)45)24-15-25(24)40(35,46)47;1-4-5-10-59-21-6-7-22-26(15-21)48-37(54(38(22)56)28-9-8-25(40)31-33(28)52(2)50-36(31)51-60(3,57)58)27(13-18-11-19(41)14-20(42)12-18)47-29(55)17-53-34-30(32(49-53)35(43)44)23-16-24(23)39(34,45)46/h2*6-11,13-14,17-18,24-25,28,36H,12,15-16H2,1-5H3,(H,48,56)(H,51,52);6-9,11-12,14-15,23-24,27,35H,4-5,10,13,16-17H2,1-3H3,(H,47,55)(H,50,51)/t18-,24+,25-,28-;18-,24-,25+,28+;23-,24+,27+/m011/s1
InChIKeyPDAGCAYWKWQRBF-GJRBYZDZSA-N
XLogP22.08
TPSA465.09 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds40
Heavy Atoms182
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002659.86
LogP ≤ 522.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 163861618) is N-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC(C)[C@@H](C)Oc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@H]3C[C@@H]43)nc2c1.CC(C)[C@H](C)Oc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@H]3C[C@@H]43)nc2c1.CCCCOc1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@H]3C[C@@H]43)nc2c1.
What is the InChIKey of N-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is PDAGCAYWKWQRBF-GJRBYZDZSA-N. The full InChI is InChI=1S/2C40H37ClF6N8O5S.C39H35ClF6N8O5S/c2*1-17(2)18(3)60-22-6-7-23-27(14-22)49-38(55(39(23)57)29-9-8-26(41)32-34(29)53(4)51-37(32)52-61(5,58)59)28(12-19-10-20(42)13-21(43)11-19)48-30(56)16-54-35-31(33(50-54)36(44)45)24-15-25(24)40(35,46)47;1-4-5-10-59-21-6-7-22-26(15-21)48-37(54(38(22)56)28-9-8-25(40)31-33(28)52(2)50-36(31)51-60(3,57)58)27(13-18-11-19(41)14-20(42)12-18)47-29(55)17-53-34-30(32(49-53)35(43)44)23-16-24(23)39(34,45)46/h2*6-11,13-14,17-18,24-25,28,36H,12,15-16H2,1-5H3,(H,48,56)(H,51,52);6-9,11-12,14-15,23-24,27,35H,4-5,10,13,16-17H2,1-3H3,(H,47,55)(H,50,51)/t18-,24+,25-,28-;18-,24-,25+,28+;23-,24+,27+/m011/s1.
What are the key properties of N-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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 2659.86 g/mol, XLogP of 22.08, 40 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-butoxy-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2S)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[(2R)-3-methylbutan-2-yl]oxy-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-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 163861618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).