6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide

C23H18BrClF4N6O3 — CID 91137310

IUPAC6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1c(Br)cc(Cl)c(O)c1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C23H18BrClF4N6O3/c24-15-9-16(25)19(36)14(18(15)21(37)32-13-3-1-2-12(8-13)23(27,28)29)10-31-34-22-30-11-17(26)20(33-22)35-4-6-38-7-5-35/h1-3,8-9,11,36H,4-7,10H2,(H,32,37)/b34-31+
InChIKeyMKCWYLNIWAEQKV-WUVHBKSUSA-N
MW617.79 g/mol
LogP6.13
Rot. Bonds6

About 6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide

6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 91137310) has the molecular formula C23H18BrClF4N6O3 and a molecular weight of 617.79 g/mol. Its IUPAC name is 6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID91137310
Molecular FormulaC23H18BrClF4N6O3
Molecular Weight617.79 g/mol
Exact Mass616.02
IUPAC Name6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1c(Br)cc(Cl)c(O)c1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C23H18BrClF4N6O3/c24-15-9-16(25)19(36)14(18(15)21(37)32-13-3-1-2-12(8-13)23(27,28)29)10-31-34-22-30-11-17(26)20(33-22)35-4-6-38-7-5-35/h1-3,8-9,11,36H,4-7,10H2,(H,32,37)/b34-31+
InChIKeyMKCWYLNIWAEQKV-WUVHBKSUSA-N
XLogP6.13
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide (CID 91137310) is 6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1c(Br)cc(Cl)c(O)c1C/N=N/c1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MKCWYLNIWAEQKV-WUVHBKSUSA-N. The full InChI is InChI=1S/C23H18BrClF4N6O3/c24-15-9-16(25)19(36)14(18(15)21(37)32-13-3-1-2-12(8-13)23(27,28)29)10-31-34-22-30-11-17(26)20(33-22)35-4-6-38-7-5-35/h1-3,8-9,11,36H,4-7,10H2,(H,32,37)/b34-31+.
What are the key properties of 6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 617.79 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-2-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 91137310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).