(3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone

C48H49BClF3N6O7 — CID 91225547

IUPAC(3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)cc(N3CCOCC3)n2)c1.CC(=O)c1cccc(B(O)O)c1.Cc1ccc(Nc2cc(Cl)nc(N3CCOCC3)c2)cc1
InChIInChI=1S/C24H22F3N3O3.C16H18ClN3O.C8H9BO3/c1-16(31)17-3-2-4-18(13-17)22-14-20(15-23(29-22)30-9-11-32-12-10-30)28-19-5-7-21(8-6-19)33-24(25,26)27;1-12-2-4-13(5-3-12)18-14-10-15(17)19-16(11-14)20-6-8-21-9-7-20;1-6(10)7-3-2-4-8(5-7)9(11)12/h2-8,13-15H,9-12H2,1H3,(H,28,29);2-5,10-11H,6-9H2,1H3,(H,18,19);2-5,11-12H,1H3
InChIKeyZJHXNZOMRRCAOP-UHFFFAOYSA-N
MW925.21 g/mol
LogP8.62
Rot. Bonds11

About (3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone

(3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone (PubChem CID 91225547) has the molecular formula C48H49BClF3N6O7 and a molecular weight of 925.21 g/mol. Its IUPAC name is (3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone.

Molecular Properties

Compound Name(3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone
PubChem CID91225547
Molecular FormulaC48H49BClF3N6O7
Molecular Weight925.21 g/mol
Exact Mass924.34
IUPAC Name(3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)cc(N3CCOCC3)n2)c1.CC(=O)c1cccc(B(O)O)c1.Cc1ccc(Nc2cc(Cl)nc(N3CCOCC3)c2)cc1
InChIInChI=1S/C24H22F3N3O3.C16H18ClN3O.C8H9BO3/c1-16(31)17-3-2-4-18(13-17)22-14-20(15-23(29-22)30-9-11-32-12-10-30)28-19-5-7-21(8-6-19)33-24(25,26)27;1-12-2-4-13(5-3-12)18-14-10-15(17)19-16(11-14)20-6-8-21-9-7-20;1-6(10)7-3-2-4-8(5-7)9(11)12/h2-8,13-15H,9-12H2,1H3,(H,28,29);2-5,10-11H,6-9H2,1H3,(H,18,19);2-5,11-12H,1H3
InChIKeyZJHXNZOMRRCAOP-UHFFFAOYSA-N
XLogP8.62
TPSA158.61 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.21
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone?
The IUPAC name of (3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone (CID 91225547) is (3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone.
What is the SMILES notation for (3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone?
The canonical SMILES for (3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone is CC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)cc(N3CCOCC3)n2)c1.CC(=O)c1cccc(B(O)O)c1.Cc1ccc(Nc2cc(Cl)nc(N3CCOCC3)c2)cc1.
What is the InChIKey of (3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone?
The InChIKey is ZJHXNZOMRRCAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3.C16H18ClN3O.C8H9BO3/c1-16(31)17-3-2-4-18(13-17)22-14-20(15-23(29-22)30-9-11-32-12-10-30)28-19-5-7-21(8-6-19)33-24(25,26)27;1-12-2-4-13(5-3-12)18-14-10-15(17)19-16(11-14)20-6-8-21-9-7-20;1-6(10)7-3-2-4-8(5-7)9(11)12/h2-8,13-15H,9-12H2,1H3,(H,28,29);2-5,10-11H,6-9H2,1H3,(H,18,19);2-5,11-12H,1H3.
What are the key properties of (3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone?
(3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone has a molecular weight of 925.21 g/mol, XLogP of 8.62, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetylphenyl)boronic acid;2-chloro-N-(4-methylphenyl)-6-morpholin-4-ylpyridin-4-amine;1-[3-[6-morpholin-4-yl-4-[4-(trifluoromethoxy)anilino]-2-pyridinyl]phenyl]ethanone is sourced from PubChem (CID 91225547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).