N-[(1S)-1-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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

C35H26BrClF6N8O4S — CID 135373040

About N-[(1S)-1-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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 (PubChem CID 135373040) has the molecular formula C35H26BrClF6N8O4S and a molecular weight of 884.06 g/mol. Its IUPAC name is N-[(1S)-1-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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.

Molecular Properties

• Compound Name: N-[(1S)-1-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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
• PubChem CID: 135373040
• Molecular Formula: C35H26BrClF6N8O4S
• Molecular Weight: 884.06 g/mol
• Exact Mass: 882.06
• IUPAC Name: N-[(1S)-1-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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
• SMILES: 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)nc4cc(Br)ccc4c3=O)c21
• InChI: InChI=1S/C35H26BrClF6N8O4S/c1-49-29-24(6-5-21(37)27(29)32(47-49)48-56(2,54)55)51-33(45-22-10-15(36)3-4-18(22)34(51)53)23(9-14-7-16(38)11-17(39)8-14)44-25(52)13-50-30-26(28(46-50)31(40)41)19-12-20(19)35(30,42)43/h3-8,10-11,19-20,23,31H,9,12-13H2,1-2H3,(H,44,52)(H,47,48)/t19-,20+,23-/m0/s1
• InChIKey: BXYUNUFRSAEZMT-MZKRTTBSSA-N
• XLogP: 6.78
• TPSA: 145.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.06
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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?

The IUPAC name of N-[(1S)-1-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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 (CID 135373040) is N-[(1S)-1-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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.

What is the SMILES notation for N-[(1S)-1-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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?

The canonical SMILES for N-[(1S)-1-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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 is 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)nc4cc(Br)ccc4c3=O)c21.

What is the InChIKey of N-[(1S)-1-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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?

The InChIKey is BXYUNUFRSAEZMT-MZKRTTBSSA-N. The full InChI is InChI=1S/C35H26BrClF6N8O4S/c1-49-29-24(6-5-21(37)27(29)32(47-49)48-56(2,54)55)51-33(45-22-10-15(36)3-4-18(22)34(51)53)23(9-14-7-16(38)11-17(39)8-14)44-25(52)13-50-30-26(28(46-50)31(40)41)19-12-20(19)35(30,42)43/h3-8,10-11,19-20,23,31H,9,12-13H2,1-2H3,(H,44,52)(H,47,48)/t19-,20+,23-/m0/s1.

What are the key properties of N-[(1S)-1-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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 has a molecular weight of 884.06 g/mol, XLogP of 6.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[7-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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 is sourced from PubChem (CID 135373040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).