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

C98H79F18N11O5 — CID 158295209

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

1-[(4R)-4-[3-[3-acetyl-4-(dimethylamino)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-4-[3-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethynyl-4-fluorophenyl)-2-pyridinyl]-1-(7-methoxynaphthalen-1-yl)pentan-2-one (PubChem CID 158295209) has the molecular formula C98H79F18N11O5 and a molecular weight of 1832.75 g/mol. Its IUPAC name is 1-[(4R)-4-[3-[3-acetyl-4-(dimethylamino)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-4-[3-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethynyl-4-fluorophenyl)-2-pyridinyl]-1-(7-methoxynaphthalen-1-yl)pentan-2-one.

Molecular Properties

• Compound Name: 1-[(4R)-4-[3-[3-acetyl-4-(dimethylamino)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-4-[3-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethynyl-4-fluorophenyl)-2-pyridinyl]-1-(7-methoxynaphthalen-1-yl)pentan-2-one
• PubChem CID: 158295209
• Molecular Formula: C98H79F18N11O5
• Molecular Weight: 1832.75 g/mol
• Exact Mass: 1831.60
• IUPAC Name: 1-[(4R)-4-[3-[3-acetyl-4-(dimethylamino)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-4-[3-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethynyl-4-fluorophenyl)-2-pyridinyl]-1-(7-methoxynaphthalen-1-yl)pentan-2-one
• SMILES: C#Cc1cc(-c2cccnc2[C@@H](CC(=O)Cc2cccc3ccc(OC)cc23)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c(C#N)c2C)Cc2cc(F)cc(F)c2)ccc1N(C)C.CC(F)(F)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)cnc1N
• InChI: InChI=1S/C35H26F3NO2.C32H28F5N5O2.C31H25F10N5O/c1-3-23-17-26(10-12-34(23)38)32-8-5-13-39-35(32)27(14-22-15-28(36)20-29(37)16-22)19-30(40)18-25-7-4-6-24-9-11-31(41-2)21-33(24)25;1-18-28(16-38)31(32(35,36)37)40-42(18)17-25(44)13-22(10-20-11-23(33)15-24(34)12-20)30-26(6-5-9-39-30)21-7-8-29(41(3)4)27(14-21)19(2)43;1-29(36,37)22-11-17(13-44-28(22)42)21-3-2-6-43-24(21)16(7-15-8-18(32)12-19(33)9-15)10-20(47)14-46-26-23(25(45-46)27(34)35)30(38,39)4-5-31(26,40)41/h1,4-13,15-17,20-21,27H,14,18-19H2,2H3;5-9,11-12,14-15,22H,10,13,17H2,1-4H3;2-3,6,8-9,11-13,16,27H,4-5,7,10,14H2,1H3,(H2,42,44)/t27-;22-;16-/m111/s1
• InChIKey: GLVFCTDWDNXACX-AMUBKHLLSA-N
• XLogP: 22.73
• TPSA: 217.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1832.75
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(4R)-4-[3-[3-acetyl-4-(dimethylamino)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-4-[3-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethynyl-4-fluorophenyl)-2-pyridinyl]-1-(7-methoxynaphthalen-1-yl)pentan-2-one (CID 158295209) is 1-[(4R)-4-[3-[3-acetyl-4-(dimethylamino)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-4-[3-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethynyl-4-fluorophenyl)-2-pyridinyl]-1-(7-methoxynaphthalen-1-yl)pentan-2-one.

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

The canonical SMILES for 1-[(4R)-4-[3-[3-acetyl-4-(dimethylamino)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-4-[3-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethynyl-4-fluorophenyl)-2-pyridinyl]-1-(7-methoxynaphthalen-1-yl)pentan-2-one is C#Cc1cc(-c2cccnc2[C@@H](CC(=O)Cc2cccc3ccc(OC)cc23)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c(C#N)c2C)Cc2cc(F)cc(F)c2)ccc1N(C)C.CC(F)(F)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)cnc1N.

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

The InChIKey is GLVFCTDWDNXACX-AMUBKHLLSA-N. The full InChI is InChI=1S/C35H26F3NO2.C32H28F5N5O2.C31H25F10N5O/c1-3-23-17-26(10-12-34(23)38)32-8-5-13-39-35(32)27(14-22-15-28(36)20-29(37)16-22)19-30(40)18-25-7-4-6-24-9-11-31(41-2)21-33(24)25;1-18-28(16-38)31(32(35,36)37)40-42(18)17-25(44)13-22(10-20-11-23(33)15-24(34)12-20)30-26(6-5-9-39-30)21-7-8-29(41(3)4)27(14-21)19(2)43;1-29(36,37)22-11-17(13-44-28(22)42)21-3-2-6-43-24(21)16(7-15-8-18(32)12-19(33)9-15)10-20(47)14-46-26-23(25(45-46)27(34)35)30(38,39)4-5-31(26,40)41/h1,4-13,15-17,20-21,27H,14,18-19H2,2H3;5-9,11-12,14-15,22H,10,13,17H2,1-4H3;2-3,6,8-9,11-13,16,27H,4-5,7,10,14H2,1H3,(H2,42,44)/t27-;22-;16-/m111/s1.

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

1-[(4R)-4-[3-[3-acetyl-4-(dimethylamino)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-4-[3-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethynyl-4-fluorophenyl)-2-pyridinyl]-1-(7-methoxynaphthalen-1-yl)pentan-2-one has a molecular weight of 1832.75 g/mol, XLogP of 22.73, 29 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[3-[3-acetyl-4-(dimethylamino)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-4-[3-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethynyl-4-fluorophenyl)-2-pyridinyl]-1-(7-methoxynaphthalen-1-yl)pentan-2-one is sourced from PubChem (CID 158295209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).