(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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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

C153H121F19N14O13S — CID 159165345

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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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 159165345) has the molecular formula C153H121F19N14O13S and a molecular weight of 2756.76 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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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: 159165345
• Molecular Formula: C153H121F19N14O13S
• Molecular Weight: 2756.76 g/mol
• Exact Mass: 2754.87
• 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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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.CC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2ccc3ccc(=O)[nH]c32)Cc2cc(F)cc(F)c2)c1.CS(=O)(=O)c1cccc(-c2cncnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C32H26F3N3O.C31H25F2N3O3.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(37)22-4-2-5-23(15-22)28-6-3-10-34-30(28)24(12-20-13-25(32)17-26(33)14-20)16-27(38)18-36-11-9-21-7-8-29(39)35-31(21)36;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;2-11,13-15,17,24H,12,16,18H2,1H3,(H,35,39);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-/m11111/s1
• InChIKey: KKZNJQGGYQIJND-VEZKPBDPSA-N
• XLogP: 32.10
• TPSA: 397.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 47
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2756.76
LogP ≤ 5	32.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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 159165345) 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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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.CC(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cn2ccc3ccc(=O)[nH]c32)Cc2cc(F)cc(F)c2)c1.CS(=O)(=O)c1cccc(-c2cncnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)c1.

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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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 KKZNJQGGYQIJND-VEZKPBDPSA-N. The full InChI is InChI=1S/C32H26F3N3O.C31H25F2N3O3.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(37)22-4-2-5-23(15-22)28-6-3-10-34-30(28)24(12-20-13-25(32)17-26(33)14-20)16-27(38)18-36-11-9-21-7-8-29(39)35-31(21)36;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;2-11,13-15,17,24H,12,16,18H2,1H3,(H,35,39);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-/m11111/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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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 2756.76 g/mol, XLogP of 32.10, 47 rotatable bonds, 3 hydrogen bond donors, and 26 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;1-[(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-7H-pyrrolo[2,3-b]pyridin-6-one;(4R)-4-[3-[2-(1-aminoethenyl)-4-pyridinyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-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 159165345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).