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-(2-methoxyethoxy)ethylamino]pyrimidin-5-yl]-2-fluorobenzamide

C34H32F9N7O4 — CID 90281278

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-(2-methoxyethoxy)ethylamino]pyrimidin-5-yl]-2-fluorobenzamide
SMILESCOCCOCCNc1ncc(-c2ccc(F)c(C(N)=O)c2)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1
InChIInChI=1S/C34H32F9N7O4/c1-53-8-9-54-7-6-45-32-46-15-22(18-2-3-23(37)21(13-18)31(44)52)27(48-32)24(12-17-10-19(35)14-20(36)11-17)47-25(51)16-50-29-26(28(49-50)30(38)39)33(40,41)4-5-34(29,42)43/h2-3,10-11,13-15,24,30H,4-9,12,16H2,1H3,(H2,44,52)(H,47,51)(H,45,46,48)/t24-/m0/s1
InChIKeyNKAGGNMIBBDBRG-DEOSSOPVSA-N
MW773.66 g/mol
LogP5.95
Rot. Bonds16

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-(2-methoxyethoxy)ethylamino]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-(2-methoxyethoxy)ethylamino]pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 90281278) has the molecular formula C34H32F9N7O4 and a molecular weight of 773.66 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-(2-methoxyethoxy)ethylamino]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-(2-methoxyethoxy)ethylamino]pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID90281278
Molecular FormulaC34H32F9N7O4
Molecular Weight773.66 g/mol
Exact Mass773.24
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-(2-methoxyethoxy)ethylamino]pyrimidin-5-yl]-2-fluorobenzamide
SMILESCOCCOCCNc1ncc(-c2ccc(F)c(C(N)=O)c2)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1
InChIInChI=1S/C34H32F9N7O4/c1-53-8-9-54-7-6-45-32-46-15-22(18-2-3-23(37)21(13-18)31(44)52)27(48-32)24(12-17-10-19(35)14-20(36)11-17)47-25(51)16-50-29-26(28(49-50)30(38)39)33(40,41)4-5-34(29,42)43/h2-3,10-11,13-15,24,30H,4-9,12,16H2,1H3,(H2,44,52)(H,47,51)(H,45,46,48)/t24-/m0/s1
InChIKeyNKAGGNMIBBDBRG-DEOSSOPVSA-N
XLogP5.95
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.66
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(2-methoxyethoxy)ethylamino]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-(2-methoxyethoxy)ethylamino]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-(2-methoxyethoxy)ethylamino]pyrimidin-5-yl]-2-fluorobenzamide (CID 90281278) 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-(2-methoxyethoxy)ethylamino]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-(2-methoxyethoxy)ethylamino]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-(2-methoxyethoxy)ethylamino]pyrimidin-5-yl]-2-fluorobenzamide is COCCOCCNc1ncc(-c2ccc(F)c(C(N)=O)c2)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1.
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-(2-methoxyethoxy)ethylamino]pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is NKAGGNMIBBDBRG-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H32F9N7O4/c1-53-8-9-54-7-6-45-32-46-15-22(18-2-3-23(37)21(13-18)31(44)52)27(48-32)24(12-17-10-19(35)14-20(36)11-17)47-25(51)16-50-29-26(28(49-50)30(38)39)33(40,41)4-5-34(29,42)43/h2-3,10-11,13-15,24,30H,4-9,12,16H2,1H3,(H2,44,52)(H,47,51)(H,45,46,48)/t24-/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-(2-methoxyethoxy)ethylamino]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-(2-methoxyethoxy)ethylamino]pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 773.66 g/mol, XLogP of 5.95, 16 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-(2-methoxyethoxy)ethylamino]pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 90281278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).