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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

C129H114F15N17O8 — CID 158649111

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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 158649111) has the molecular formula C129H114F15N17O8 and a molecular weight of 2315.41 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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• PubChem CID: 158649111
• Molecular Formula: C129H114F15N17O8
• Molecular Weight: 2315.41 g/mol
• Exact Mass: 2313.88
• 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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• SMILES: C=C1Cc2ccc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)cc2C1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(C(=O)NCCN(C)C)c2)c1.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C=O)c3c2C2CCC3C2)ccc1F.O=C(Cc1c[nH]c2ccc(O)cc12)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccccc1
• InChI: InChI=1S/C35H38F4N6O2.C33H26F6N4O.C31H26F3N5O3.C30H24F2N2O2/c1-22-16-23(18-26(36)17-22)19-29(42-31(46)21-45-30-12-5-4-10-28(30)33(43-45)35(37,38)39)32-27(11-7-13-40-32)24-8-6-9-25(20-24)34(47)41-14-15-44(2)3;1-16-7-18-4-5-19(12-20(18)8-16)23-3-2-6-40-29(23)26(11-17-9-21(34)13-22(35)10-17)41-27(44)15-43-31-28(30(42-43)32(36)37)24-14-25(24)33(31,38)39;32-20-8-16(9-21(33)13-20)10-25(29-22(2-1-7-36-29)17-5-6-24(34)23(12-17)31(35)42)37-27(41)14-39-30-19-4-3-18(11-19)28(30)26(15-40)38-39;31-23-12-19(13-24(32)16-23)11-21(30-27(7-4-10-33-30)20-5-2-1-3-6-20)14-26(36)15-22-18-34-29-9-8-25(35)17-28(22)29/h6-9,11,13,16-18,20,29H,4-5,10,12,14-15,19,21H2,1-3H3,(H,41,47)(H,42,46);2-6,9-10,12-13,24-26,32H,1,7-8,11,14-15H2,(H,41,44);1-2,5-9,12-13,15,18-19,25H,3-4,10-11,14H2,(H2,35,42)(H,37,41);1-10,12-13,16-18,21,34-35H,11,14-15H2/t29-;24?,25?,26-;18?,19?,25-;21-/m0001/s1
• InChIKey: IBIFNTKHRRDTJG-NKJAPYMQSA-N
• XLogP: 24.29
• TPSA: 337.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2315.41
LogP ≤ 5	24.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 158649111) 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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is C=C1Cc2ccc(-c3cccnc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)cc2C1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(C(=O)NCCN(C)C)c2)c1.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C=O)c3c2C2CCC3C2)ccc1F.O=C(Cc1c[nH]c2ccc(O)cc12)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccccc1.

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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The InChIKey is IBIFNTKHRRDTJG-NKJAPYMQSA-N. The full InChI is InChI=1S/C35H38F4N6O2.C33H26F6N4O.C31H26F3N5O3.C30H24F2N2O2/c1-22-16-23(18-26(36)17-22)19-29(42-31(46)21-45-30-12-5-4-10-28(30)33(43-45)35(37,38)39)32-27(11-7-13-40-32)24-8-6-9-25(20-24)34(47)41-14-15-44(2)3;1-16-7-18-4-5-19(12-20(18)8-16)23-3-2-6-40-29(23)26(11-17-9-21(34)13-22(35)10-17)41-27(44)15-43-31-28(30(42-43)32(36)37)24-14-25(24)33(31,38)39;32-20-8-16(9-21(33)13-20)10-25(29-22(2-1-7-36-29)17-5-6-24(34)23(12-17)31(35)42)37-27(41)14-39-30-19-4-3-18(11-19)28(30)26(15-40)38-39;31-23-12-19(13-24(32)16-23)11-21(30-27(7-4-10-33-30)20-5-2-1-3-6-20)14-26(36)15-22-18-34-29-9-8-25(35)17-28(22)29/h6-9,11,13,16-18,20,29H,4-5,10,12,14-15,19,21H2,1-3H3,(H,41,47)(H,42,46);2-6,9-10,12-13,24-26,32H,1,7-8,11,14-15H2,(H,41,44);1-2,5-9,12-13,15,18-19,25H,3-4,10-11,14H2,(H2,35,42)(H,37,41);1-10,12-13,16-18,21,34-35H,11,14-15H2/t29-;24?,25?,26-;18?,19?,25-;21-/m0001/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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 2315.41 g/mol, XLogP of 24.29, 36 rotatable bonds, 7 hydrogen bond donors, and 19 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-(2-methylidene-1,3-dihydroinden-5-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-formyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;(4R)-5-(3,5-difluorophenyl)-1-(5-hydroxy-1H-indol-3-yl)-4-(3-phenyl-2-pyridinyl)pentan-2-one;N-[2-(dimethylamino)ethyl]-3-[2-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 158649111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).