N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

C116H108Cl3F12N23O19S6 — CID 158036729

About N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (PubChem CID 158036729) has the molecular formula C116H108Cl3F12N23O19S6 and a molecular weight of 2655.02 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
• PubChem CID: 158036729
• Molecular Formula: C116H108Cl3F12N23O19S6
• Molecular Weight: 2655.02 g/mol
• Exact Mass: 2651.54
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide
• SMILES: CC(C)(c1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(CC(F)F)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)S(C)(=O)=O.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cc4c[nH]c5ccc(O)cc45)nc4cc(C(C)(C)S(C)(=O)=O)ccc4c3=O)c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4ccc(C5CC5)n4)nc4cc(C(C)(C)S(C)(=O)=O)ccc4c3=O)c21
• InChI: InChI=1S/C40H35ClF8N8O6S2.C39H36ClF2N7O7S2.C37H37ClF2N8O6S2/c1-39(2,64(3,60)61)18-5-6-21-25(12-18)51-37(57(38(21)59)27-8-7-24(41)31-33(27)55(15-28(44)45)53-36(31)54-65(4,62)63)26(11-17-9-19(42)13-20(43)10-17)50-29(58)16-56-34-30(32(52-56)35(46)47)22-14-23(22)40(34,48)49;1-39(2,57(4,53)54)22-6-8-26-30(16-22)45-37(49(38(26)52)32-11-9-28(40)34-35(32)48(3)46-36(34)47-58(5,55)56)31(14-20-12-23(41)17-24(42)13-20)44-33(51)15-21-19-43-29-10-7-25(50)18-27(21)29;1-37(2,55(4,51)52)22-8-9-25-28(17-22)42-35(48(36(25)50)30-11-10-26(38)32-33(30)46(3)44-34(32)45-56(5,53)54)29(16-20-14-23(39)18-24(40)15-20)41-31(49)19-47-13-12-27(43-47)21-6-7-21/h5-10,12-13,22-23,26,28,35H,11,14-16H2,1-4H3,(H,50,58)(H,53,54);6-13,16-19,31,43,50H,14-15H2,1-5H3,(H,44,51)(H,46,47);8-15,17-18,21,29H,6-7,16,19H2,1-5H3,(H,41,49)(H,44,45)/t22-,23+,26-;31-;29-/m000/s1
• InChIKey: FHVMMYQUDMETCK-KMOADZLRSA-N
• XLogP: 17.74
• TPSA: 558.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 37
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2655.02
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide (CID 158036729) is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is CC(C)(c1ccc2c(=O)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(CC(F)F)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)S(C)(=O)=O.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cc4c[nH]c5ccc(O)cc45)nc4cc(C(C)(C)S(C)(=O)=O)ccc4c3=O)c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4ccc(C5CC5)n4)nc4cc(C(C)(C)S(C)(=O)=O)ccc4c3=O)c21.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

The InChIKey is FHVMMYQUDMETCK-KMOADZLRSA-N. The full InChI is InChI=1S/C40H35ClF8N8O6S2.C39H36ClF2N7O7S2.C37H37ClF2N8O6S2/c1-39(2,64(3,60)61)18-5-6-21-25(12-18)51-37(57(38(21)59)27-8-7-24(41)31-33(27)55(15-28(44)45)53-36(31)54-65(4,62)63)26(11-17-9-19(42)13-20(43)10-17)50-29(58)16-56-34-30(32(52-56)35(46)47)22-14-23(22)40(34,48)49;1-39(2,57(4,53)54)22-6-8-26-30(16-22)45-37(49(38(26)52)32-11-9-28(40)34-35(32)48(3)46-36(34)47-58(5,55)56)31(14-20-12-23(41)17-24(42)13-20)44-33(51)15-21-19-43-29-10-7-25(50)18-27(21)29;1-37(2,55(4,51)52)22-8-9-25-28(17-22)42-35(48(36(25)50)30-11-10-26(38)32-33(30)46(3)44-34(32)45-56(5,53)54)29(16-20-14-23(39)18-24(40)15-20)41-31(49)19-47-13-12-27(43-47)21-6-7-21/h5-10,12-13,22-23,26,28,35H,11,14-16H2,1-4H3,(H,50,58)(H,53,54);6-13,16-19,31,43,50H,14-15H2,1-5H3,(H,44,51)(H,46,47);8-15,17-18,21,29H,6-7,16,19H2,1-5H3,(H,41,49)(H,44,45)/t22-,23+,26-;31-;29-/m000/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide?

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide has a molecular weight of 2655.02 g/mol, XLogP of 17.74, 37 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methanesulfonamido)indazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-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-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropylpyrazol-1-yl)acetamide;N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-(2-methylsulfonylpropan-2-yl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide is sourced from PubChem (CID 158036729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).