bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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

C136H104Cl4F24N32O16S4 — CID 158235570

About bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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

bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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 (PubChem CID 158235570) has the molecular formula C136H104Cl4F24N32O16S4 and a molecular weight of 3168.57 g/mol. Its IUPAC name is bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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.

Molecular Properties

• Compound Name: bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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
• PubChem CID: 158235570
• Molecular Formula: C136H104Cl4F24N32O16S4
• Molecular Weight: 3168.57 g/mol
• Exact Mass: 3164.56
• IUPAC Name: bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4c(F)ccc(F)c4c3=O)c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4ccc(C5CC5)n4)nc4c(F)ccc(F)c4c3=O)c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4ccc(C5CC5)n4)nc4c(F)ccc(F)c4c3=O)c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4c(F)ccc(F)c4c3=O)c21
• InChI: InChI=1S/2C35H25ClF8N8O4S.2C33H27ClF4N8O4S/c2*1-50-29-22(6-3-18(36)25(29)32(48-50)49-57(2,55)56)52-33(46-27-20(40)5-4-19(39)26(27)34(52)54)21(9-13-7-14(37)10-15(38)8-13)45-23(53)12-51-30-24(28(47-51)31(41)42)16-11-17(16)35(30,43)44;2*1-44-30-25(8-5-20(34)27(30)31(42-44)43-51(2,49)50)46-32(40-29-22(38)7-6-21(37)28(29)33(46)48)24(13-16-11-18(35)14-19(36)12-16)39-26(47)15-45-10-9-23(41-45)17-3-4-17/h2*3-8,10,16-17,21,31H,9,11-12H2,1-2H3,(H,45,53)(H,48,49);2*5-12,14,17,24H,3-4,13,15H2,1-2H3,(H,39,47)(H,42,43)/t16-,17+,21?;16-,17+,21-;2*24-/m0000/s1
• InChIKey: GEXMETKEIFASOS-GDZDMNLUSA-N
• XLogP: 22.65
• TPSA: 583.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 40
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3168.57
LogP ≤ 5	22.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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?

The IUPAC name of bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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 (CID 158235570) is bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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.

What is the SMILES notation for bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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?

The canonical SMILES for bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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 is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c(C(Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4c(F)ccc(F)c4c3=O)c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4ccc(C5CC5)n4)nc4c(F)ccc(F)c4c3=O)c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4ccc(C5CC5)n4)nc4c(F)ccc(F)c4c3=O)c21.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc4c(F)ccc(F)c4c3=O)c21.

What is the InChIKey of bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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?

The InChIKey is GEXMETKEIFASOS-GDZDMNLUSA-N. The full InChI is InChI=1S/2C35H25ClF8N8O4S.2C33H27ClF4N8O4S/c2*1-50-29-22(6-3-18(36)25(29)32(48-50)49-57(2,55)56)52-33(46-27-20(40)5-4-19(39)26(27)34(52)54)21(9-13-7-14(37)10-15(38)8-13)45-23(53)12-51-30-24(28(47-51)31(41)42)16-11-17(16)35(30,43)44;2*1-44-30-25(8-5-20(34)27(30)31(42-44)43-51(2,49)50)46-32(40-29-22(38)7-6-21(37)28(29)33(46)48)24(13-16-11-18(35)14-19(36)12-16)39-26(47)15-45-10-9-23(41-45)17-3-4-17/h2*3-8,10,16-17,21,31H,9,11-12H2,1-2H3,(H,45,53)(H,48,49);2*5-12,14,17,24H,3-4,13,15H2,1-2H3,(H,39,47)(H,42,43)/t16-,17+,21?;16-,17+,21-;2*24-/m0000/s1.

What are the key properties of bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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?

bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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 has a molecular weight of 3168.57 g/mol, XLogP of 22.65, 40 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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]-5,8-difluoro-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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5,8-difluoro-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 is sourced from PubChem (CID 158235570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).