(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one

C90H71BrF20N12O3 — CID 157163619

About (4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one

(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one (PubChem CID 157163619) has the molecular formula C90H71BrF20N12O3 and a molecular weight of 1828.50 g/mol. Its IUPAC name is (4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one
• PubChem CID: 157163619
• Molecular Formula: C90H71BrF20N12O3
• Molecular Weight: 1828.50 g/mol
• Exact Mass: 1826.46
• IUPAC Name: (4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one
• SMILES: C=C(N)c1cc(-c2ccncc2[C@@H](CC(=O)Cn2cc(Br)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2ccncc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3(F)F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2ccncc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2CC)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C32H24F8N4O.C30H26F6N4O.C28H21BrF6N4O/c1-15(41)23-10-17(2-3-27(23)35)22-4-5-42-13-25(22)18(6-16-7-19(33)11-20(34)8-16)9-21(45)14-44-29-24-12-26(24)31(36,37)28(29)30(43-44)32(38,39)40;1-3-23-14-29(30(34,35)36)39-40(23)16-24(41)11-20(8-18-9-21(31)13-22(32)10-18)27-15-38-7-6-25(27)19-4-5-28(33)26(12-19)17(2)37;1-15(36)23-10-17(2-3-26(23)32)22-4-5-37-12-24(22)18(6-16-7-19(30)11-20(31)8-16)9-21(40)13-39-14-25(29)27(38-39)28(33,34)35/h2-5,7-8,10-11,13,18,24,26H,1,6,9,12,14,41H2;4-7,9-10,12-15,20H,2-3,8,11,16,37H2,1H3;2-5,7-8,10-12,14,18H,1,6,9,13,36H2/t18-,24?,26?;20-;18-/m111/s1
• InChIKey: AMQTXLLKLSWILA-NDCGNTHLSA-N
• XLogP: 21.42
• TPSA: 221.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.50
LogP ≤ 5	21.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?

The IUPAC name of (4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one (CID 157163619) is (4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one is C=C(N)c1cc(-c2ccncc2[C@@H](CC(=O)Cn2cc(Br)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2ccncc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3(F)F)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2ccncc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2CC)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of (4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?

The InChIKey is AMQTXLLKLSWILA-NDCGNTHLSA-N. The full InChI is InChI=1S/C32H24F8N4O.C30H26F6N4O.C28H21BrF6N4O/c1-15(41)23-10-17(2-3-27(23)35)22-4-5-42-13-25(22)18(6-16-7-19(33)11-20(34)8-16)9-21(45)14-44-29-24-12-26(24)31(36,37)28(29)30(43-44)32(38,39)40;1-3-23-14-29(30(34,35)36)39-40(23)16-24(41)11-20(8-18-9-21(31)13-22(32)10-18)27-15-38-7-6-25(27)19-4-5-28(33)26(12-19)17(2)37;1-15(36)23-10-17(2-3-26(23)32)22-4-5-37-12-24(22)18(6-16-7-19(30)11-20(31)8-16)9-21(40)13-39-14-25(29)27(38-39)28(33,34)35/h2-5,7-8,10-11,13,18,24,26H,1,6,9,12,14,41H2;4-7,9-10,12-15,20H,2-3,8,11,16,37H2,1H3;2-5,7-8,10-12,14,18H,1,6,9,13,36H2/t18-,24?,26?;20-;18-/m111/s1.

What are the key properties of (4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one?

(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one has a molecular weight of 1828.50 g/mol, XLogP of 21.42, 28 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-1-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-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-[4-[3-(1-aminoethenyl)-4-fluorophenyl]-3-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one is sourced from PubChem (CID 157163619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).