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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C117H99F17N18O9 — CID 158988142

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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 158988142) has the molecular formula C117H99F17N18O9 and a molecular weight of 2224.16 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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 158988142
• Molecular Formula: C117H99F17N18O9
• Molecular Weight: 2224.16 g/mol
• Exact Mass: 2222.76
• 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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2[nH]c(=O)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2CCC(=O)N2)ccc1F.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)cc1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2cccnc2c1
• InChI: InChI=1S/C31H22F6N6O.C31H29F3N4O3.C29H25F5N4O2.C26H23F3N4O3/c32-18-6-15(7-19(33)10-18)8-24(27-21(12-38-14-40-27)17-4-3-16-2-1-5-39-23(16)9-17)41-25(44)13-43-29-26(28(42-43)30(34)35)20-11-22(20)31(29,36)37;1-35-30(40)26-15-19(8-9-27(26)34)24-6-4-10-36-29(24)20(11-18-12-21(32)16-22(33)13-18)14-23(39)17-38-28-7-3-2-5-25(28)31(41)37-38;1-17-4-6-19(7-5-17)22-3-2-9-35-27(22)24(13-18-11-20(30)14-21(31)12-18)36-26(39)15-38-25-16-40-10-8-23(25)28(37-38)29(32,33)34;1-30-25(35)19-12-15(4-5-20(19)29)18-3-2-8-31-24(18)22(11-14-9-16(27)13-17(28)10-14)33-26(36)21-6-7-23(34)32-21/h1-7,9-10,12,14,20,22,24,30H,8,11,13H2,(H,41,44);4,6,8-10,12-13,15-16,20H,2-3,5,7,11,14,17H2,1H3,(H,35,40)(H,37,41);2-7,9,11-12,14,24H,8,10,13,15-16H2,1H3,(H,36,39);2-5,8-10,12-13,21-22H,6-7,11H2,1H3,(H,30,35)(H,32,34)(H,33,36)/t20?,22?,24-;20-;24-;21-,22+/m0101/s1
• InChIKey: JPVFRWLYNOGMML-GRGWQSIUSA-N
• XLogP: 20.22
• TPSA: 351.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2224.16
LogP ≤ 5	20.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 158988142) 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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2[nH]c(=O)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2CCC(=O)N2)ccc1F.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)cc1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2cccnc2c1.

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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is JPVFRWLYNOGMML-GRGWQSIUSA-N. The full InChI is InChI=1S/C31H22F6N6O.C31H29F3N4O3.C29H25F5N4O2.C26H23F3N4O3/c32-18-6-15(7-19(33)10-18)8-24(27-21(12-38-14-40-27)17-4-3-16-2-1-5-39-23(16)9-17)41-25(44)13-43-29-26(28(42-43)30(34)35)20-11-22(20)31(29,36)37;1-35-30(40)26-15-19(8-9-27(26)34)24-6-4-10-36-29(24)20(11-18-12-21(32)16-22(33)13-18)14-23(39)17-38-28-7-3-2-5-25(28)31(41)37-38;1-17-4-6-19(7-5-17)22-3-2-9-35-27(22)24(13-18-11-20(30)14-21(31)12-18)36-26(39)15-38-25-16-40-10-8-23(25)28(37-38)29(32,33)34;1-30-25(35)19-12-15(4-5-20(19)29)18-3-2-8-31-24(18)22(11-14-9-16(27)13-17(28)10-14)33-26(36)21-6-7-23(34)32-21/h1-7,9-10,12,14,20,22,24,30H,8,11,13H2,(H,41,44);4,6,8-10,12-13,15-16,20H,2-3,5,7,11,14,17H2,1H3,(H,35,40)(H,37,41);2-7,9,11-12,14,24H,8,10,13,15-16H2,1H3,(H,36,39);2-5,8-10,12-13,21-22H,6-7,11H2,1H3,(H,30,35)(H,32,34)(H,33,36)/t20?,22?,24-;20-;24-;21-,22+/m0101/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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 2224.16 g/mol, XLogP of 20.22, 31 rotatable bonds, 7 hydrogen bond donors, and 20 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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)pentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 158988142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).