(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one

C35H32F10N6O2 — CID 158882936

About (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one

(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one (PubChem CID 158882936) has the molecular formula C35H32F10N6O2 and a molecular weight of 758.66 g/mol. Its IUPAC name is (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one
• PubChem CID: 158882936
• Molecular Formula: C35H32F10N6O2
• Molecular Weight: 758.66 g/mol
• Exact Mass: 758.24
• IUPAC Name: (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one
• SMILES: CC(=O)c1cc(-c2cnc(NCCN(C)C)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C35H32F10N6O2/c1-18(52)25-14-20(4-5-27(25)38)26-16-47-32(46-8-9-50(2)3)48-29(26)21(10-19-11-22(36)15-23(37)12-19)13-24(53)17-51-31-28(30(49-51)35(43,44)45)33(39,40)6-7-34(31,41)42/h4-5,11-12,14-16,21H,6-10,13,17H2,1-3H3,(H,46,47,48)/t21-/m1/s1
• InChIKey: ZJORBLGOVYZDPA-OAQYLSRUSA-N
• XLogP: 7.92
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.66
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one?

The IUPAC name of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one (CID 158882936) is (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one.

What is the SMILES notation for (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one?

The canonical SMILES for (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one is CC(=O)c1cc(-c2cnc(NCCN(C)C)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.

What is the InChIKey of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one?

The InChIKey is ZJORBLGOVYZDPA-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H32F10N6O2/c1-18(52)25-14-20(4-5-27(25)38)26-16-47-32(46-8-9-50(2)3)48-29(26)21(10-19-11-22(36)15-23(37)12-19)13-24(53)17-51-31-28(30(49-51)35(43,44)45)33(39,40)6-7-34(31,41)42/h4-5,11-12,14-16,21H,6-10,13,17H2,1-3H3,(H,46,47,48)/t21-/m1/s1.

What are the key properties of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one?

(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one has a molecular weight of 758.66 g/mol, XLogP of 7.92, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 158882936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).