(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

C129H104F21N15O9 — CID 161165702

About (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide

(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 161165702) has the molecular formula C129H104F21N15O9 and a molecular weight of 2407.30 g/mol. Its IUPAC name is (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• PubChem CID: 161165702
• Molecular Formula: C129H104F21N15O9
• Molecular Weight: 2407.30 g/mol
• Exact Mass: 2405.78
• IUPAC Name: (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc3ccccc23)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3ccccc32)ccc1F.COCCOc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C33H29F6N3O3.C33H26F3N3O2.C32H25F7N4O2.C31H24F5N5O2/c1-44-9-10-45-24-6-4-19(5-7-24)25-3-2-8-40-29(25)20(11-18-12-21(34)15-22(35)13-18)14-23(43)17-42-31-28(30(41-42)32(36)37)26-16-27(26)33(31,38)39;1-37-33(41)28-17-23(11-12-29(28)36)27-10-5-13-38-32(27)30(16-20-14-24(34)19-25(35)15-20)39-31(40)18-22-8-4-7-21-6-2-3-9-26(21)22;1-40-31(45)23-11-16(4-5-25(23)35)21-3-2-6-41-27(21)17(7-15-8-18(33)12-19(34)9-15)10-20(44)14-43-29-26(28(42-43)30(36)37)22-13-24(22)32(29,38)39;1-37-30(43)23-16-19(11-12-24(23)33)21-9-5-13-38-28(21)25(15-18-6-4-7-20(32)14-18)39-27(42)17-41-26-10-3-2-8-22(26)29(40-41)31(34,35)36/h2-8,12-13,15,20,26-27,32H,9-11,14,16-17H2,1H3;2-15,17,19,30H,16,18H2,1H3,(H,37,41)(H,39,40);2-6,8-9,11-12,17,22,24,30H,7,10,13-14H2,1H3,(H,40,45);2-14,16,25H,15,17H2,1H3,(H,37,43)(H,39,42)/t20-,26?,27?;30-;17-,22?,24?;25-/m1010/s1
• InChIKey: UQMUXSIMFFGAQL-BDRCXFEXSA-N
• XLogP: 26.41
• TPSA: 303.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2407.30
LogP ≤ 5	26.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The IUPAC name of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide (CID 161165702) is (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide.

What is the SMILES notation for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The canonical SMILES for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cccc3ccccc23)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3ccccc32)ccc1F.COCCOc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.

What is the InChIKey of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

The InChIKey is UQMUXSIMFFGAQL-BDRCXFEXSA-N. The full InChI is InChI=1S/C33H29F6N3O3.C33H26F3N3O2.C32H25F7N4O2.C31H24F5N5O2/c1-44-9-10-45-24-6-4-19(5-7-24)25-3-2-8-40-29(25)20(11-18-12-21(34)15-22(35)13-18)14-23(43)17-42-31-28(30(41-42)32(36)37)26-16-27(26)33(31,38)39;1-37-33(41)28-17-23(11-12-29(28)36)27-10-5-13-38-32(27)30(16-20-14-24(34)19-25(35)15-20)39-31(40)18-22-8-4-7-21-6-2-3-9-26(21)22;1-40-31(45)23-11-16(4-5-25(23)35)21-3-2-6-41-27(21)17(7-15-8-18(33)12-19(34)9-15)10-20(44)14-43-29-26(28(42-43)30(36)37)22-13-24(22)32(29,38)39;1-37-30(43)23-16-19(11-12-24(23)33)21-9-5-13-38-28(21)25(15-18-6-4-7-20(32)14-18)39-27(42)17-41-26-10-3-2-8-22(26)29(40-41)31(34,35)36/h2-8,12-13,15,20,26-27,32H,9-11,14,16-17H2,1H3;2-15,17,19,30H,16,18H2,1H3,(H,37,41)(H,39,40);2-6,8-9,11-12,17,22,24,30H,7,10,13-14H2,1H3,(H,40,45);2-14,16,25H,15,17H2,1H3,(H,37,43)(H,39,42)/t20-,26?,27?;30-;17-,22?,24?;25-/m1010/s1.

What are the key properties of (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide?

(4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 2407.30 g/mol, XLogP of 26.41, 39 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[3-[4-(2-methoxyethoxy)phenyl]-2-pyridinyl]pentan-2-one;5-[2-[(2R)-5-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-naphthalen-1-ylacetyl)amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;2-fluoro-5-[2-[(1S)-2-(3-fluorophenyl)-1-[[2-[3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 161165702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).