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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C95H85F15N14O5S — CID 161118407

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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 161118407) has the molecular formula C95H85F15N14O5S and a molecular weight of 1819.85 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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• PubChem CID: 161118407
• Molecular Formula: C95H85F15N14O5S
• Molecular Weight: 1819.85 g/mol
• Exact Mass: 1818.63
• 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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
• SMILES: C=S(C)(=O)Nc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2ccc(OC(F)(F)F)cc2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2ccc(N3CCCC3)nc2)c1
• InChI: InChI=1S/C33H34F4N6O.C31H27F6N5O2S.C31H24F5N3O2/c1-21-15-22(17-24(34)16-21)18-27(40-30(44)20-43-28-9-3-2-7-26(28)32(41-43)33(35,36)37)31-25(8-6-12-38-31)23-10-11-29(39-19-23)42-13-4-5-14-42;1-45(2,44)41-20-7-5-17(6-8-20)21-4-3-9-38-27(21)24(12-16-10-18(32)13-19(33)11-16)39-25(43)15-42-29-26(28(40-42)30(34)35)22-14-23(22)31(29,36)37;1-18-11-19(13-23(33)12-18)14-28(39-29(40)15-21-17-38-27-9-6-22(32)16-26(21)27)30-25(3-2-10-37-30)20-4-7-24(8-5-20)41-31(34,35)36/h6,8,10-12,15-17,19,27H,2-5,7,9,13-14,18,20H2,1H3,(H,40,44);3-11,13,22-24,30H,1,12,14-15H2,2H3,(H,39,43)(H,41,44);2-13,16-17,28,38H,14-15H2,1H3,(H,39,40)/t27-;22?,23?,24-,45?;28-/m000/s1
• InChIKey: UKPXYLFMZHMQAQ-XWWVKYESSA-N
• XLogP: 19.89
• TPSA: 231.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.85
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 161118407) 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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is C=S(C)(=O)Nc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2ccc(OC(F)(F)F)cc2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2ccc(N3CCCC3)nc2)c1.

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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?

The InChIKey is UKPXYLFMZHMQAQ-XWWVKYESSA-N. The full InChI is InChI=1S/C33H34F4N6O.C31H27F6N5O2S.C31H24F5N3O2/c1-21-15-22(17-24(34)16-21)18-27(40-30(44)20-43-28-9-3-2-7-26(28)32(41-43)33(35,36)37)31-25(8-6-12-38-31)23-10-11-29(39-19-23)42-13-4-5-14-42;1-45(2,44)41-20-7-5-17(6-8-20)21-4-3-9-38-27(21)24(12-16-10-18(32)13-19(33)11-16)39-25(43)15-42-29-26(28(40-42)30(34)35)22-14-23(22)31(29,36)37;1-18-11-19(13-23(33)12-18)14-28(39-29(40)15-21-17-38-27-9-6-22(32)16-26(21)27)30-25(3-2-10-37-30)20-4-7-24(8-5-20)41-31(34,35)36/h6,8,10-12,15-17,19,27H,2-5,7,9,13-14,18,20H2,1H3,(H,40,44);3-11,13,22-24,30H,1,12,14-15H2,2H3,(H,39,43)(H,41,44);2-13,16-17,28,38H,14-15H2,1H3,(H,39,40)/t27-;22?,23?,24-,45?;28-/m000/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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 1819.85 g/mol, XLogP of 19.89, 26 rotatable bonds, 5 hydrogen bond donors, and 14 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-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(6-pyrrolidin-1-yl-3-pyridinyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 161118407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).