2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide

C40H32F6N8O5S — CID 146172177

About 2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide

2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide (PubChem CID 146172177) has the molecular formula C40H32F6N8O5S and a molecular weight of 850.80 g/mol. Its IUPAC name is 2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide
• PubChem CID: 146172177
• Molecular Formula: C40H32F6N8O5S
• Molecular Weight: 850.80 g/mol
• Exact Mass: 850.21
• IUPAC Name: 2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide
• SMILES: O=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@H]1C[C@@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc(-c3cnccn3)ccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C40H32F6N8O5S/c41-23-13-21(14-24(42)17-23)15-31(49-33(55)20-53-36-34(35(51-53)37(43)44)28-18-29(28)40(36,45)46)38-50-30-16-22(32-19-47-7-8-48-32)1-6-27(30)39(56)54(38)25-2-4-26(5-3-25)60(57,58)52-9-11-59-12-10-52/h1-8,13-14,16-17,19,28-29,31,37H,9-12,15,18,20H2,(H,49,55)/t28-,29+,31+/m1/s1
• InChIKey: MFWBBGOKMCAXGI-HZFRXHCASA-N
• XLogP: 5.59
• TPSA: 154.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.80
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide?

The IUPAC name of 2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide (CID 146172177) is 2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide.

What is the SMILES notation for 2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide?

The canonical SMILES for 2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@H]1C[C@@H]21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc(-c3cnccn3)ccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of 2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide?

The InChIKey is MFWBBGOKMCAXGI-HZFRXHCASA-N. The full InChI is InChI=1S/C40H32F6N8O5S/c41-23-13-21(14-24(42)17-23)15-31(49-33(55)20-53-36-34(35(51-53)37(43)44)28-18-29(28)40(36,45)46)38-50-30-16-22(32-19-47-7-8-48-32)1-6-27(30)39(56)54(38)25-2-4-26(5-3-25)60(57,58)52-9-11-59-12-10-52/h1-8,13-14,16-17,19,28-29,31,37H,9-12,15,18,20H2,(H,49,55)/t28-,29+,31+/m1/s1.

What are the key properties of 2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide?

2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide has a molecular weight of 850.80 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S)-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-(4-morpholin-4-ylsulfonylphenyl)-4-oxo-7-pyrazin-2-ylquinazolin-2-yl]ethyl]acetamide is sourced from PubChem (CID 146172177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).