2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid

C40H29F9N8O4 — CID 158215193

IUPAC2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(/C=C(/F)C(=O)O)nc2)c1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CC(F)(F)C(=O)O)nc2)c1
InChIInChI=1S/C20H15F5N4O2.C20H14F4N4O2/c1-11-6-13(12-2-3-14(27-10-12)9-19(21,22)17(30)31)8-15(7-11)28-18-26-5-4-16(29-18)20(23,24)25;1-11-6-13(12-2-3-14(26-10-12)9-16(21)18(29)30)8-15(7-11)27-19-25-5-4-17(28-19)20(22,23)24/h2-8,10H,9H2,1H3,(H,30,31)(H,26,28,29);2-10H,1H3,(H,29,30)(H,25,27,28)/b;16-9+
InChIKeyGCOIAXXJCQSWNU-FLUUQROZSA-N
MW856.71 g/mol
LogP9.88
Rot. Bonds11

About 2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid

2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 158215193) has the molecular formula C40H29F9N8O4 and a molecular weight of 856.71 g/mol. Its IUPAC name is 2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid
PubChem CID158215193
Molecular FormulaC40H29F9N8O4
Molecular Weight856.71 g/mol
Exact Mass856.22
IUPAC Name2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(/C=C(/F)C(=O)O)nc2)c1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CC(F)(F)C(=O)O)nc2)c1
InChIInChI=1S/C20H15F5N4O2.C20H14F4N4O2/c1-11-6-13(12-2-3-14(27-10-12)9-19(21,22)17(30)31)8-15(7-11)28-18-26-5-4-16(29-18)20(23,24)25;1-11-6-13(12-2-3-14(26-10-12)9-16(21)18(29)30)8-15(7-11)27-19-25-5-4-17(28-19)20(22,23)24/h2-8,10H,9H2,1H3,(H,30,31)(H,26,28,29);2-10H,1H3,(H,29,30)(H,25,27,28)/b;16-9+
InChIKeyGCOIAXXJCQSWNU-FLUUQROZSA-N
XLogP9.88
TPSA176.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.71
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

3-[4-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297226
3-[3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297227
3'-Methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-carboxylic acid
CID 73297228
3-Fluoro-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73297229
3-[3-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 118307508
3-Amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307564
2-Methyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307565
2-Ethyl-3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307568
3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-propylbenzoic acid
CID 118307611
2-Ethyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307569
2-Propyl-3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307606
(4-Methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 117078559

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid (CID 158215193) is 2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(/C=C(/F)C(=O)O)nc2)c1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CC(F)(F)C(=O)O)nc2)c1.
What is the InChIKey of 2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is GCOIAXXJCQSWNU-FLUUQROZSA-N. The full InChI is InChI=1S/C20H15F5N4O2.C20H14F4N4O2/c1-11-6-13(12-2-3-14(27-10-12)9-19(21,22)17(30)31)8-15(7-11)28-18-26-5-4-16(29-18)20(23,24)25;1-11-6-13(12-2-3-14(26-10-12)9-16(21)18(29)30)8-15(7-11)27-19-25-5-4-17(28-19)20(22,23)24/h2-8,10H,9H2,1H3,(H,30,31)(H,26,28,29);2-10H,1H3,(H,29,30)(H,25,27,28)/b;16-9+.
What are the key properties of 2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid?
2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 856.71 g/mol, XLogP of 9.88, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid;(E)-2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 158215193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).