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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate

C129H111F19N16O12S — CID 158616127

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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate

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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate (PubChem CID 158616127) has the molecular formula C129H111F19N16O12S and a molecular weight of 2470.44 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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate.

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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate
• PubChem CID: 158616127
• Molecular Formula: C129H111F19N16O12S
• Molecular Weight: 2470.44 g/mol
• Exact Mass: 2468.80
• 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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate
• SMILES: CCOC(=O)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CC1CC2C1.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(Cc1c[nH]c2ccc(F)cc12)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C34H31F3N4O4.C33H29F3N4O4S.C31H25F8N3O2.C31H26F5N5O2/c1-2-45-34(44)31-28-13-18-9-22(10-18)32(28)41(40-31)17-25(42)14-21(8-19-11-23(35)16-24(36)12-19)30-26(4-3-7-39-30)20-5-6-29(37)27(15-20)33(38)43;34-24-5-8-30-29(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;32-19-8-15(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/h3-7,11-12,15-16,18,21-22H,2,8-10,13-14,17H2,1H3,(H2,38,43);1-9,14-15,18-20,31,38H,10-13,16-17H2,(H,39,41);3-6,8,10,12-13,15-16,20H,1-2,7,9,11,14,17H2;1-2,5-9,12-13,17-18,24,30H,3-4,10-11,14H2,(H2,37,43)(H,39,42)/t18?,21-,22?;31-;20-;17?,18?,24-/m1010/s1
• InChIKey: HXKIFABORUNUQB-FVZLZOELSA-N
• XLogP: 24.85
• TPSA: 381.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 38
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2470.44
LogP ≤ 5	24.85
H-Bond Donors ≤ 5	5
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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?

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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate (CID 158616127) 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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate.

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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?

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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate is CCOC(=O)c1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1CC1CC2C1.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(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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?

The InChIKey is HXKIFABORUNUQB-FVZLZOELSA-N. The full InChI is InChI=1S/C34H31F3N4O4.C33H29F3N4O4S.C31H25F8N3O2.C31H26F5N5O2/c1-2-45-34(44)31-28-13-18-9-22(10-18)32(28)41(40-31)17-25(42)14-21(8-19-11-23(35)16-24(36)12-19)30-26(4-3-7-39-30)20-5-6-29(37)27(15-20)33(38)43;34-24-5-8-30-29(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;32-19-8-15(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/h3-7,11-12,15-16,18,21-22H,2,8-10,13-14,17H2,1H3,(H2,38,43);1-9,14-15,18-20,31,38H,10-13,16-17H2,(H,39,41);3-6,8,10,12-13,15-16,20H,1-2,7,9,11,14,17H2;1-2,5-9,12-13,17-18,24,30H,3-4,10-11,14H2,(H2,37,43)(H,39,42)/t18?,21-,22?;31-;20-;17?,18?,24-/m1010/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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?

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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate has a molecular weight of 2470.44 g/mol, XLogP of 24.85, 38 rotatable bonds, 5 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;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;ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 158616127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).