methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate

C27H20F2N4O4 — CID 11706043

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(NC(=O)c3cncnc3)c2)c(F)c1
InChIInChI=1S/C27H20F2N4O4/c1-37-27(36)24-21(6-3-7-22(24)28)16-8-9-18(23(29)11-16)14-32-25(34)17-4-2-5-20(10-17)33-26(35)19-12-30-15-31-13-19/h2-13,15H,14H2,1H3,(H,32,34)(H,33,35)
InChIKeyRXAKTPGCRHIOPL-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.39
Rot. Bonds7

About methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate (PubChem CID 11706043) has the molecular formula C27H20F2N4O4 and a molecular weight of 502.48 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate
PubChem CID11706043
Molecular FormulaC27H20F2N4O4
Molecular Weight502.48 g/mol
Exact Mass502.15
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(NC(=O)c3cncnc3)c2)c(F)c1
InChIInChI=1S/C27H20F2N4O4/c1-37-27(36)24-21(6-3-7-22(24)28)16-8-9-18(23(29)11-16)14-32-25(34)17-4-2-5-20(10-17)33-26(35)19-12-30-15-31-13-19/h2-13,15H,14H2,1H3,(H,32,34)(H,33,35)
InChIKeyRXAKTPGCRHIOPL-UHFFFAOYSA-N
XLogP4.39
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate (CID 11706043) is methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2cccc(NC(=O)c3cncnc3)c2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate?
The InChIKey is RXAKTPGCRHIOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O4/c1-37-27(36)24-21(6-3-7-22(24)28)16-8-9-18(23(29)11-16)14-32-25(34)17-4-2-5-20(10-17)33-26(35)19-12-30-15-31-13-19/h2-13,15H,14H2,1H3,(H,32,34)(H,33,35).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate has a molecular weight of 502.48 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[[3-(pyrimidine-5-carbonylamino)benzoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11706043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).