(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one

C88H68F20N12O5 — CID 160698684

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one (PubChem CID 160698684) has the molecular formula C88H68F20N12O5 and a molecular weight of 1753.55 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one
• PubChem CID: 160698684
• Molecular Formula: C88H68F20N12O5
• Molecular Weight: 1753.55 g/mol
• Exact Mass: 1752.51
• IUPAC Name: (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one
• SMILES: CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c(C#N)c2C)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)nc2C)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)cn1
• InChI: InChI=1S/C30H24F8N4O.C30H22F6N4O2.C28H22F6N4O2/c1-16-4-5-18(14-40-16)23-3-2-8-39-25(23)19(9-17-10-20(31)13-21(32)11-17)12-22(43)15-42-27-24(26(41-42)28(33)34)29(35,36)6-7-30(27,37)38;1-16-26(14-37)29(30(34,35)36)39-40(16)15-23(42)11-20(8-18-9-21(31)13-22(32)10-18)28-24(4-3-7-38-28)19-5-6-27(33)25(12-19)17(2)41;1-15(39)24-12-18(5-6-25(24)31)23-4-3-7-35-26(23)19(8-17-9-20(29)13-21(30)10-17)11-22(40)14-38-16(2)36-27(37-38)28(32,33)34/h2-5,8,10-11,13-14,19,28H,6-7,9,12,15H2,1H3;3-7,9-10,12-13,20H,8,11,15H2,1-2H3;3-7,9-10,12-13,19H,8,11,14H2,1-2H3/t19-;20-;19-/m111/s1
• InChIKey: RQICRRIQQGQJOA-MXYIRWIZSA-N
• XLogP: 20.85
• TPSA: 227.05 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.55
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one?

The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one (CID 160698684) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one is CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c(C#N)c2C)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)nc2C)Cc2cc(F)cc(F)c2)ccc1F.Cc1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)cn1.

What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one?

The InChIKey is RQICRRIQQGQJOA-MXYIRWIZSA-N. The full InChI is InChI=1S/C30H24F8N4O.C30H22F6N4O2.C28H22F6N4O2/c1-16-4-5-18(14-40-16)23-3-2-8-39-25(23)19(9-17-10-20(31)13-21(32)11-17)12-22(43)15-42-27-24(26(41-42)28(33)34)29(35,36)6-7-30(27,37)38;1-16-26(14-37)29(30(34,35)36)39-40(16)15-23(42)11-20(8-18-9-21(31)13-22(32)10-18)28-24(4-3-7-38-28)19-5-6-27(33)25(12-19)17(2)41;1-15(39)24-12-18(5-6-25(24)31)23-4-3-7-35-26(23)19(8-17-9-20(29)13-21(30)10-17)11-22(40)14-38-16(2)36-27(37-38)28(32,33)34/h2-5,8,10-11,13-14,19,28H,6-7,9,12,15H2,1H3;3-7,9-10,12-13,20H,8,11,15H2,1-2H3;3-7,9-10,12-13,19H,8,11,14H2,1-2H3/t19-;20-;19-/m111/s1.

What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one?

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one has a molecular weight of 1753.55 g/mol, XLogP of 20.85, 27 rotatable bonds, 0 hydrogen bond donors, and 17 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-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 160698684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).