(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one

C153H121F20N13O11S — CID 159839913

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one (PubChem CID 159839913) has the molecular formula C153H121F20N13O11S and a molecular weight of 2729.76 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one
• PubChem CID: 159839913
• Molecular Formula: C153H121F20N13O11S
• Molecular Weight: 2729.76 g/mol
• Exact Mass: 2727.87
• IUPAC Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one
• SMILES: C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)ccn1.C=Cc1cn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(C)=O)c2)nc1C(F)(F)F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C=O)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.CS(=O)(=O)c1cccc(-c2cncnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c1.Cc1ccc(-c2cncnc2[C@H](CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C32H26F3N3O.C31H25F3N2O.C31H26F2N2O4S.C30H23F6N3O2.C29H21F6N3O3/c1-19(36)31-16-23(8-10-37-31)29-3-2-9-38-32(29)24(11-20-12-26(34)17-27(35)13-20)15-28(39)14-22-5-4-21-6-7-25(33)18-30(21)22;1-19-2-4-22(5-3-19)30-17-35-18-36-31(30)24(10-20-11-26(33)15-27(34)12-20)14-28(37)13-23-7-6-21-8-9-25(32)16-29(21)23;1-40(38,39)28-4-2-3-21(14-28)30-17-34-18-35-31(30)23(9-19-10-24(32)15-25(33)11-19)13-27(37)12-22-6-5-20-7-8-26(36)16-29(20)22;1-3-19-15-39(38-29(19)30(34,35)36)16-24(41)12-21(9-18-10-22(31)14-23(32)11-18)28-25(5-4-8-37-28)20-6-7-27(33)26(13-20)17(2)40;1-16(40)25-11-18(4-5-26(25)32)24-3-2-6-36-27(24)19(7-17-8-21(30)12-22(31)9-17)10-23(41)14-38-13-20(15-39)28(37-38)29(33,34)35/h2-3,5-10,12-13,16-18,24H,1,4,11,14-15,36H2;2-5,7-9,11-12,15-18,24H,6,10,13-14H2,1H3;2-4,6-8,10-11,14-18,23,36H,5,9,12-13H2,1H3;3-8,10-11,13-15,21H,1,9,12,16H2,2H3;2-6,8-9,11-13,15,19H,7,10,14H2,1H3/t2*24-;23-;21-;19-/m10111/s1
• InChIKey: NONWKAJYVGDRNP-UREIBPFVSA-N
• XLogP: 33.43
• TPSA: 355.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 46
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2729.76
LogP ≤ 5	33.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one?

The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one (CID 159839913) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)ccn1.C=Cc1cn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(C)=O)c2)nc1C(F)(F)F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2cc(C=O)c(C(F)(F)F)n2)Cc2cc(F)cc(F)c2)ccc1F.CS(=O)(=O)c1cccc(-c2cncnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c1.Cc1ccc(-c2cncnc2[C@H](CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)cc1.

What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one?

The InChIKey is NONWKAJYVGDRNP-UREIBPFVSA-N. The full InChI is InChI=1S/C32H26F3N3O.C31H25F3N2O.C31H26F2N2O4S.C30H23F6N3O2.C29H21F6N3O3/c1-19(36)31-16-23(8-10-37-31)29-3-2-9-38-32(29)24(11-20-12-26(34)17-27(35)13-20)15-28(39)14-22-5-4-21-6-7-25(33)18-30(21)22;1-19-2-4-22(5-3-19)30-17-35-18-36-31(30)24(10-20-11-26(33)15-27(34)12-20)14-28(37)13-23-7-6-21-8-9-25(32)16-29(21)23;1-40(38,39)28-4-2-3-21(14-28)30-17-34-18-35-31(30)23(9-19-10-24(32)15-25(33)11-19)13-27(37)12-22-6-5-20-7-8-26(36)16-29(20)22;1-3-19-15-39(38-29(19)30(34,35)36)16-24(41)12-21(9-18-10-22(31)14-23(32)11-18)28-25(5-4-8-37-28)20-6-7-27(33)26(13-20)17(2)40;1-16(40)25-11-18(4-5-26(25)32)24-3-2-6-36-27(24)19(7-17-8-21(30)12-22(31)9-17)10-23(41)14-38-13-20(15-39)28(37-38)29(33,34)35/h2-3,5-10,12-13,16-18,24H,1,4,11,14-15,36H2;2-5,7-9,11-12,15-18,24H,6,10,13-14H2,1H3;2-4,6-8,10-11,14-18,23,36H,5,9,12-13H2,1H3;3-8,10-11,13-15,21H,1,9,12,16H2,2H3;2-6,8-9,11-13,15,19H,7,10,14H2,1H3/t2*24-;23-;21-;19-/m10111/s1.

What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one?

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one has a molecular weight of 2729.76 g/mol, XLogP of 33.43, 46 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)pyrazole-4-carbaldehyde;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(3-methylsulfonylphenyl)pyrimidin-4-yl]pentan-2-one is sourced from PubChem (CID 159839913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).