N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

C27H25BrF8N8O2 — CID 90281487

About N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (PubChem CID 90281487) has the molecular formula C27H25BrF8N8O2 and a molecular weight of 725.44 g/mol. Its IUPAC name is N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
• PubChem CID: 90281487
• Molecular Formula: C27H25BrF8N8O2
• Molecular Weight: 725.44 g/mol
• Exact Mass: 724.12
• IUPAC Name: N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
• SMILES: O=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(NCCN2CCNC2=O)ncc1Br
• InChI: InChI=1S/C27H25BrF8N8O2/c28-16-11-39-24(37-3-5-43-6-4-38-25(43)46)41-20(16)17(9-13-7-14(29)10-15(30)8-13)40-18(45)12-44-22-19(21(42-44)23(31)32)26(33,34)1-2-27(22,35)36/h7-8,10-11,17,23H,1-6,9,12H2,(H,38,46)(H,40,45)(H,37,39,41)/t17-/m0/s1
• InChIKey: ZULLHTZVBSSOME-KRWDZBQOSA-N
• XLogP: 5.17
• TPSA: 117.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.44
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (CID 90281487) is N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(NCCN2CCNC2=O)ncc1Br.

What is the InChIKey of N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

The InChIKey is ZULLHTZVBSSOME-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25BrF8N8O2/c28-16-11-39-24(37-3-5-43-6-4-38-25(43)46)41-20(16)17(9-13-7-14(29)10-15(30)8-13)40-18(45)12-44-22-19(21(42-44)23(31)32)26(33,34)1-2-27(22,35)36/h7-8,10-11,17,23H,1-6,9,12H2,(H,38,46)(H,40,45)(H,37,39,41)/t17-/m0/s1.

What are the key properties of N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?

N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide has a molecular weight of 725.44 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is sourced from PubChem (CID 90281487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).