5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide

C35H33F9N8O3 — CID 90281358

IUPAC5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cnc(NCCN3CCOCC3)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C35H33F9N8O3/c36-20-11-18(12-21(37)15-20)13-25(48-26(53)17-52-30-27(29(50-52)31(39)40)34(41,42)3-4-35(30,43)44)28-23(19-1-2-24(38)22(14-19)32(45)54)16-47-33(49-28)46-5-6-51-7-9-55-10-8-51/h1-2,11-12,14-16,25,31H,3-10,13,17H2,(H2,45,54)(H,48,53)(H,46,47,49)/t25-/m0/s1
InChIKeyDBSAHEBPUGXOIW-VWLOTQADSA-N
MW784.68 g/mol
LogP5.62
Rot. Bonds13

About 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide

5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 90281358) has the molecular formula C35H33F9N8O3 and a molecular weight of 784.68 g/mol. Its IUPAC name is 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID90281358
Molecular FormulaC35H33F9N8O3
Molecular Weight784.68 g/mol
Exact Mass784.25
IUPAC Name5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cnc(NCCN3CCOCC3)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C35H33F9N8O3/c36-20-11-18(12-21(37)15-20)13-25(48-26(53)17-52-30-27(29(50-52)31(39)40)34(41,42)3-4-35(30,43)44)28-23(19-1-2-24(38)22(14-19)32(45)54)16-47-33(49-28)46-5-6-51-7-9-55-10-8-51/h1-2,11-12,14-16,25,31H,3-10,13,17H2,(H2,45,54)(H,48,53)(H,46,47,49)/t25-/m0/s1
InChIKeyDBSAHEBPUGXOIW-VWLOTQADSA-N
XLogP5.62
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.68
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide (CID 90281358) is 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cnc(NCCN3CCOCC3)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F.
What is the InChIKey of 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is DBSAHEBPUGXOIW-VWLOTQADSA-N. The full InChI is InChI=1S/C35H33F9N8O3/c36-20-11-18(12-21(37)15-20)13-25(48-26(53)17-52-30-27(29(50-52)31(39)40)34(41,42)3-4-35(30,43)44)28-23(19-1-2-24(38)22(14-19)32(45)54)16-47-33(49-28)46-5-6-51-7-9-55-10-8-51/h1-2,11-12,14-16,25,31H,3-10,13,17H2,(H2,45,54)(H,48,53)(H,46,47,49)/t25-/m0/s1.
What are the key properties of 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide?
5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 784.68 g/mol, XLogP of 5.62, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 90281358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).