bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one

C150H116Br2F34N20O5 — CID 158494581

About bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one

bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one (PubChem CID 158494581) has the molecular formula C150H116Br2F34N20O5 and a molecular weight of 3084.45 g/mol. Its IUPAC name is bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one.

Molecular Properties

• Compound Name: bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one
• PubChem CID: 158494581
• Molecular Formula: C150H116Br2F34N20O5
• Molecular Weight: 3084.45 g/mol
• Exact Mass: 3080.73
• IUPAC Name: bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one
• SMILES: C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(Br)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(Br)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3(F)F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3(F)F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2CC)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/2C32H24F8N4O.C30H26F6N4O.2C28H21BrF6N4O/c2*1-15(41)23-11-17(4-5-26(23)35)22-3-2-6-42-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(45)14-44-29-24-13-25(24)31(36,37)27(29)30(43-44)32(38,39)40;1-3-23-15-28(30(34,35)36)39-40(23)16-24(41)12-20(9-18-10-21(31)14-22(32)11-18)29-25(5-4-8-38-29)19-6-7-27(33)26(13-19)17(2)37;2*1-15(36)23-11-17(4-5-25(23)32)22-3-2-6-37-26(22)18(7-16-8-19(30)12-20(31)9-16)10-21(40)13-39-14-24(29)27(38-39)28(33,34)35/h2*2-6,8-9,11-12,18,24-25H,1,7,10,13-14,41H2;4-8,10-11,13-15,20H,2-3,9,12,16,37H2,1H3;2*2-6,8-9,11-12,14,18H,1,7,10,13,36H2/t2*18-,24?,25?;20-;2*18-/m11111/s1
• InChIKey: HJCSTPJDKDUOHQ-RINKIULQSA-N
• XLogP: 35.99
• TPSA: 369.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 46
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3084.45
LogP ≤ 5	35.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?

The IUPAC name of bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one (CID 158494581) is bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one.

What is the SMILES notation for bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?

The canonical SMILES for bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(Br)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(Br)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3(F)F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3(F)F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2CC)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?

The InChIKey is HJCSTPJDKDUOHQ-RINKIULQSA-N. The full InChI is InChI=1S/2C32H24F8N4O.C30H26F6N4O.2C28H21BrF6N4O/c2*1-15(41)23-11-17(4-5-26(23)35)22-3-2-6-42-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(45)14-44-29-24-13-25(24)31(36,37)27(29)30(43-44)32(38,39)40;1-3-23-15-28(30(34,35)36)39-40(23)16-24(41)12-20(9-18-10-21(31)14-22(32)11-18)29-25(5-4-8-38-29)19-6-7-27(33)26(13-19)17(2)37;2*1-15(36)23-11-17(4-5-25(23)32)22-3-2-6-37-26(22)18(7-16-8-19(30)12-20(31)9-16)10-21(40)13-39-14-24(29)27(38-39)28(33,34)35/h2*2-6,8-9,11-12,18,24-25H,1,7,10,13-14,41H2;4-8,10-11,13-15,20H,2-3,9,12,16,37H2,1H3;2*2-6,8-9,11-12,14,18H,1,7,10,13,36H2/t2*18-,24?,25?;20-;2*18-/m11111/s1.

What are the key properties of bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?

bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one has a molecular weight of 3084.45 g/mol, XLogP of 35.99, 46 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one);bis((4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]pentan-2-one);(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one is sourced from PubChem (CID 158494581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).