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

C35H28F6N8O4S — CID 162609973

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

2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]ethyl]acetamide (PubChem CID 162609973) has the molecular formula C35H28F6N8O4S and a molecular weight of 770.72 g/mol. Its IUPAC name is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]ethyl]acetamide
• PubChem CID: 162609973
• Molecular Formula: C35H28F6N8O4S
• Molecular Weight: 770.72 g/mol
• Exact Mass: 770.19
• IUPAC Name: 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]ethyl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2cccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4CC54)nc4ccccc4c3=O)c21
• InChI: InChI=1S/C35H28F6N8O4S/c1-47-29-20(32(45-47)46-54(2,52)53)7-5-9-25(29)49-33(43-23-8-4-3-6-19(23)34(49)51)24(12-16-10-17(36)13-18(37)11-16)42-26(50)15-48-30-27(28(44-48)31(38)39)21-14-22(21)35(30,40)41/h3-11,13,21-22,24,31H,12,14-15H2,1-2H3,(H,42,50)(H,45,46)/t21?,22?,24-/m0/s1
• InChIKey: VUVQPPFLGQMMEE-IWAAJCSBSA-N
• XLogP: 5.37
• TPSA: 145.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.72
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]ethyl]acetamide?

The IUPAC name of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]ethyl]acetamide (CID 162609973) is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]ethyl]acetamide.

What is the SMILES notation for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]ethyl]acetamide?

The canonical SMILES for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]ethyl]acetamide is Cn1nc(NS(C)(=O)=O)c2cccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)C4CC54)nc4ccccc4c3=O)c21.

What is the InChIKey of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]ethyl]acetamide?

The InChIKey is VUVQPPFLGQMMEE-IWAAJCSBSA-N. The full InChI is InChI=1S/C35H28F6N8O4S/c1-47-29-20(32(45-47)46-54(2,52)53)7-5-9-25(29)49-33(43-23-8-4-3-6-19(23)34(49)51)24(12-16-10-17(36)13-18(37)11-16)42-26(50)15-48-30-27(28(44-48)31(38)39)21-14-22(21)35(30,40)41/h3-11,13,21-22,24,31H,12,14-15H2,1-2H3,(H,42,50)(H,45,46)/t21?,22?,24-/m0/s1.

What are the key properties of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]ethyl]acetamide?

2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]ethyl]acetamide has a molecular weight of 770.72 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]ethyl]acetamide is sourced from PubChem (CID 162609973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).