(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one

C105H93F27N16O8 — CID 158575876

About (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one

(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one (PubChem CID 158575876) has the molecular formula C105H93F27N16O8 and a molecular weight of 2219.95 g/mol. Its IUPAC name is (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
• PubChem CID: 158575876
• Molecular Formula: C105H93F27N16O8
• Molecular Weight: 2219.95 g/mol
• Exact Mass: 2218.69
• IUPAC Name: (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
• SMILES: CC(=O)c1cc(-c2cnc(NC3CCOC3)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NCCN3CCCC3)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NCCO)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C37H35F9N6O2.C35H30F9N5O3.C33H28F9N5O3/c1-20(53)27-16-22(4-5-29(27)40)28-18-48-35(47-8-11-51-9-2-3-10-51)49-31(28)23(12-21-13-24(38)17-25(39)14-21)15-26(54)19-52-33-30(32(50-52)34(41)42)36(43,44)6-7-37(33,45)46;1-17(50)25-12-19(2-3-27(25)38)26-14-45-33(46-23-4-7-52-16-23)47-29(26)20(8-18-9-21(36)13-22(37)10-18)11-24(51)15-49-31-28(30(48-49)32(39)40)34(41,42)5-6-35(31,43)44;1-16(49)23-12-18(2-3-25(23)36)24-14-44-31(43-6-7-48)45-27(24)19(8-17-9-20(34)13-21(35)10-17)11-22(50)15-47-29-26(28(46-47)30(37)38)32(39,40)4-5-33(29,41)42/h4-5,13-14,16-18,23,34H,2-3,6-12,15,19H2,1H3,(H,47,48,49);2-3,9-10,12-14,20,23,32H,4-8,11,15-16H2,1H3,(H,45,46,47);2-3,9-10,12-14,19,30,48H,4-8,11,15H2,1H3,(H,43,44,45)/t23-;20-,23?;19-/m111/s1
• InChIKey: HSQOAZZFABJRBB-RUQXNWQLSA-N
• XLogP: 23.69
• TPSA: 302.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2219.95
LogP ≤ 5	23.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The IUPAC name of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one (CID 158575876) is (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one.

What is the SMILES notation for (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The canonical SMILES for (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one is CC(=O)c1cc(-c2cnc(NC3CCOC3)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NCCN3CCCC3)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NCCO)nc2[C@@H](CC(=O)Cn2nc(C(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-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The InChIKey is HSQOAZZFABJRBB-RUQXNWQLSA-N. The full InChI is InChI=1S/C37H35F9N6O2.C35H30F9N5O3.C33H28F9N5O3/c1-20(53)27-16-22(4-5-29(27)40)28-18-48-35(47-8-11-51-9-2-3-10-51)49-31(28)23(12-21-13-24(38)17-25(39)14-21)15-26(54)19-52-33-30(32(50-52)34(41)42)36(43,44)6-7-37(33,45)46;1-17(50)25-12-19(2-3-27(25)38)26-14-45-33(46-23-4-7-52-16-23)47-29(26)20(8-18-9-21(36)13-22(37)10-18)11-24(51)15-49-31-28(30(48-49)32(39)40)34(41,42)5-6-35(31,43)44;1-16(49)23-12-18(2-3-25(23)36)24-14-44-31(43-6-7-48)45-27(24)19(8-17-9-20(34)13-21(35)10-17)11-22(50)15-47-29-26(28(46-47)30(37)38)32(39,40)4-5-33(29,41)42/h4-5,13-14,16-18,23,34H,2-3,6-12,15,19H2,1H3,(H,47,48,49);2-3,9-10,12-14,20,23,32H,4-8,11,15-16H2,1H3,(H,45,46,47);2-3,9-10,12-14,19,30,48H,4-8,11,15H2,1H3,(H,43,44,45)/t23-;20-,23?;19-/m111/s1.

What are the key properties of (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?

(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one has a molecular weight of 2219.95 g/mol, XLogP of 23.69, 39 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one is sourced from PubChem (CID 158575876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).