5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide

C36H34F9N7O3 — CID 158743205

About 5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide

5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 158743205) has the molecular formula C36H34F9N7O3 and a molecular weight of 783.70 g/mol. Its IUPAC name is 5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide
• PubChem CID: 158743205
• Molecular Formula: C36H34F9N7O3
• Molecular Weight: 783.70 g/mol
• Exact Mass: 783.26
• IUPAC Name: 5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cnc(NCCN3CCOCC3)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F
• InChI: InChI=1S/C36H34F9N7O3/c37-22-12-19(13-23(38)16-22)11-21(14-24(53)18-52-31-28(30(50-52)32(40)41)35(42,43)3-4-36(31,44)45)29-26(20-1-2-27(39)25(15-20)33(46)54)17-48-34(49-29)47-5-6-51-7-9-55-10-8-51/h1-2,12-13,15-17,21,32H,3-11,14,18H2,(H2,46,54)(H,47,48,49)/t21-/m1/s1
• InChIKey: PMYSVMOQJWFUOU-OAQYLSRUSA-N
• XLogP: 6.50
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.70
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide?

The IUPAC name of 5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide (CID 158743205) is 5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide.

What is the SMILES notation for 5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide?

The canonical SMILES for 5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cnc(NCCN3CCOCC3)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 5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide?

The InChIKey is PMYSVMOQJWFUOU-OAQYLSRUSA-N. The full InChI is InChI=1S/C36H34F9N7O3/c37-22-12-19(13-23(38)16-22)11-21(14-24(53)18-52-31-28(30(50-52)32(40)41)35(42,43)3-4-36(31,44)45)29-26(20-1-2-27(39)25(15-20)33(46)54)17-48-34(49-29)47-5-6-51-7-9-55-10-8-51/h1-2,12-13,15-17,21,32H,3-11,14,18H2,(H2,46,54)(H,47,48,49)/t21-/m1/s1.

What are the key properties of 5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide?

5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 783.70 g/mol, XLogP of 6.50, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 158743205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).