(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one

C100H91F18N13O7 — CID 158884636

About (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one

(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one (PubChem CID 158884636) has the molecular formula C100H91F18N13O7 and a molecular weight of 1928.88 g/mol. Its IUPAC name is (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one
• PubChem CID: 158884636
• Molecular Formula: C100H91F18N13O7
• Molecular Weight: 1928.88 g/mol
• Exact Mass: 1927.69
• IUPAC Name: (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one
• SMILES: CCc1cc(-c2ccc(N)nc2C(CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)ccn1.COCCNc1ncc(-c2ccc(F)c(C(C)=O)c2)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)n1.COCCNc1ncc(-c2ccc(F)c(C(C)=O)c2)c([C@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)n1
• InChI: InChI=1S/C34H30F9N5O3.C34H33F6N5O3.C32H28F3N3O/c1-17(49)24-13-19(3-4-26(24)37)25-15-45-32(44-7-8-51-2)46-28(25)20(9-18-10-21(35)14-22(36)11-18)12-23(50)16-48-30-27(29(47-48)31(38)39)33(40,41)5-6-34(30,42)43;1-19(46)27-15-21(7-8-29(27)37)28-17-42-33(41-9-10-48-2)43-31(28)22(11-20-12-23(35)16-24(36)13-20)14-25(47)18-45-30-6-4-3-5-26(30)32(44-45)34(38,39)40;1-2-27-14-22(9-10-37-27)29-7-8-31(36)38-32(29)23(11-19-12-25(34)17-26(35)13-19)16-28(39)15-21-4-3-20-5-6-24(33)18-30(20)21/h3-4,10-11,13-15,20,31H,5-9,12,16H2,1-2H3,(H,44,45,46);7-8,12-13,15-17,22H,3-6,9-11,14,18H2,1-2H3,(H,41,42,43);4-10,12-14,17-18,23H,2-3,11,15-16H2,1H3,(H2,36,38)/t20-;22-;/m10./s1
• InChIKey: JDLSYWYRDXCQAC-WUNRPYADSA-N
• XLogP: 21.84
• TPSA: 266.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1928.88
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one?

The IUPAC name of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one (CID 158884636) is (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one.

What is the SMILES notation for (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one?

The canonical SMILES for (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one is CCc1cc(-c2ccc(N)nc2C(CC(=O)CC2=CCc3ccc(F)cc32)Cc2cc(F)cc(F)c2)ccn1.COCCNc1ncc(-c2ccc(F)c(C(C)=O)c2)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)n1.COCCNc1ncc(-c2ccc(F)c(C(C)=O)c2)c([C@H](CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)n1.

What is the InChIKey of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one?

The InChIKey is JDLSYWYRDXCQAC-WUNRPYADSA-N. The full InChI is InChI=1S/C34H30F9N5O3.C34H33F6N5O3.C32H28F3N3O/c1-17(49)24-13-19(3-4-26(24)37)25-15-45-32(44-7-8-51-2)46-28(25)20(9-18-10-21(35)14-22(36)11-18)12-23(50)16-48-30-27(29(47-48)31(38)39)33(40,41)5-6-34(30,42)43;1-19(46)27-15-21(7-8-29(27)37)28-17-42-33(41-9-10-48-2)43-31(28)22(11-20-12-23(35)16-24(36)13-20)14-25(47)18-45-30-6-4-3-5-26(30)32(44-45)34(38,39)40;1-2-27-14-22(9-10-37-27)29-7-8-31(36)38-32(29)23(11-19-12-25(34)17-26(35)13-19)16-28(39)15-21-4-3-20-5-6-24(33)18-30(20)21/h3-4,10-11,13-15,20,31H,5-9,12,16H2,1-2H3,(H,44,45,46);7-8,12-13,15-17,22H,3-6,9-11,14,18H2,1-2H3,(H,41,42,43);4-10,12-14,17-18,23H,2-3,11,15-16H2,1H3,(H2,36,38)/t20-;22-;/m10./s1.

What are the key properties of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one?

(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one has a molecular weight of 1928.88 g/mol, XLogP of 21.84, 36 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4S)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;4-[6-amino-3-(2-ethyl-4-pyridinyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(6-fluoro-3H-inden-1-yl)pentan-2-one is sourced from PubChem (CID 158884636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).