5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

C126H102F22N18O9S — CID 158742739

About 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one

5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (PubChem CID 158742739) has the molecular formula C126H102F22N18O9S and a molecular weight of 2462.34 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• PubChem CID: 158742739
• Molecular Formula: C126H102F22N18O9S
• Molecular Weight: 2462.34 g/mol
• Exact Mass: 2460.74
• IUPAC Name: 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C2CCC3C2)ccc1F.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(OC(F)(F)F)c1)Cn1nc(C(F)(F)F)c2c1CCCC2.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2nccnc2c1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21.O=C(Cc1c[nH]c2ccc(F)cc12)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C33H29F3N4O4S.C31H25F8N3O2.C31H22F6N6O.C31H26F5N5O2/c34-24-5-8-30-29(19-24)23(20-38-30)17-32(41)39-31(16-21-14-25(35)18-26(36)15-21)33-28(2-1-9-37-33)22-3-6-27(7-4-22)45(42,43)40-10-12-44-13-11-40;32-21-12-18(13-22(33)16-21)11-20(14-23(43)17-42-27-9-2-1-7-26(27)29(41-42)30(34,35)36)28-25(8-4-10-40-28)19-5-3-6-24(15-19)44-31(37,38)39;32-18-7-15(8-19(33)11-18)6-16(26-21(2-1-3-39-26)17-10-24-30(41-13-17)40-5-4-38-24)9-20(44)14-43-28-25(27(42-43)29(34)35)22-12-23(22)31(28,36)37;32-19-8-15(9-20(33)13-19)10-24(27-21(2-1-7-38-27)16-5-6-23(34)22(12-16)31(37)43)39-25(42)14-41-29-18-4-3-17(11-18)26(29)28(40-41)30(35)36/h1-9,14-15,18-20,31,38H,10-13,16-17H2,(H,39,41);3-6,8,10,12-13,15-16,20H,1-2,7,9,11,14,17H2;1-5,7-8,10-11,13,16,22-23,29H,6,9,12,14H2;1-2,5-9,12-13,17-18,24,30H,3-4,10-11,14H2,(H2,37,43)(H,39,42)/t31-;20-;16-,22?,23?;17?,18?,24-/m0110/s1
• InChIKey: IMMRDJJSOHBCMQ-BDYLTLNLSA-N
• XLogP: 25.87
• TPSA: 350.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2462.34
LogP ≤ 5	25.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The IUPAC name of 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one (CID 158742739) is 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one.

What is the SMILES notation for 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The canonical SMILES for 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C2CCC3C2)ccc1F.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(OC(F)(F)F)c1)Cn1nc(C(F)(F)F)c2c1CCCC2.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2nccnc2c1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21.O=C(Cc1c[nH]c2ccc(F)cc12)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

The InChIKey is IMMRDJJSOHBCMQ-BDYLTLNLSA-N. The full InChI is InChI=1S/C33H29F3N4O4S.C31H25F8N3O2.C31H22F6N6O.C31H26F5N5O2/c34-24-5-8-30-29(19-24)23(20-38-30)17-32(41)39-31(16-21-14-25(35)18-26(36)15-21)33-28(2-1-9-37-33)22-3-6-27(7-4-22)45(42,43)40-10-12-44-13-11-40;32-21-12-18(13-22(33)16-21)11-20(14-23(43)17-42-27-9-2-1-7-26(27)29(41-42)30(34,35)36)28-25(8-4-10-40-28)19-5-3-6-24(15-19)44-31(37,38)39;32-18-7-15(8-19(33)11-18)6-16(26-21(2-1-3-39-26)17-10-24-30(41-13-17)40-5-4-38-24)9-20(44)14-43-28-25(27(42-43)29(34)35)22-12-23(22)31(28,36)37;32-19-8-15(9-20(33)13-19)10-24(27-21(2-1-7-38-27)16-5-6-23(34)22(12-16)31(37)43)39-25(42)14-41-29-18-4-3-17(11-18)26(29)28(40-41)30(35)36/h1-9,14-15,18-20,31,38H,10-13,16-17H2,(H,39,41);3-6,8,10,12-13,15-16,20H,1-2,7,9,11,14,17H2;1-5,7-8,10-11,13,16,22-23,29H,6,9,12,14H2;1-2,5-9,12-13,17-18,24,30H,3-4,10-11,14H2,(H2,37,43)(H,39,42)/t31-;20-;16-,22?,23?;17?,18?,24-/m0110/s1.

What are the key properties of 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one?

5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one has a molecular weight of 2462.34 g/mol, XLogP of 25.87, 36 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide;(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-pyrido[2,3-b]pyrazin-7-yl-2-pyridinyl)pentan-2-one;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)-2-pyridinyl]ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide;(4R)-5-(3,5-difluorophenyl)-4-[3-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 158742739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).