ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate

C22H19F3N4O2 — CID 118092832

IUPACethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1
InChIInChI=1S/C22H19F3N4O2/c1-3-31-20(30)7-6-17-5-4-15(13-27-17)16-10-14(2)11-18(12-16)28-21-26-9-8-19(29-21)22(23,24)25/h4-13H,3H2,1-2H3,(H,26,28,29)
InChIKeyBISPACDZONCHDF-UHFFFAOYSA-N
MW428.41 g/mol
LogP5.19
Rot. Bonds6

About ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate

ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate (PubChem CID 118092832) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate
PubChem CID118092832
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Nameethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1
InChIInChI=1S/C22H19F3N4O2/c1-3-31-20(30)7-6-17-5-4-15(13-27-17)16-10-14(2)11-18(12-16)28-21-26-9-8-19(29-21)22(23,24)25/h4-13H,3H2,1-2H3,(H,26,28,29)
InChIKeyBISPACDZONCHDF-UHFFFAOYSA-N
XLogP5.19
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate (CID 118092832) is ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1.
What is the InChIKey of ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate?
The InChIKey is BISPACDZONCHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-3-31-20(30)7-6-17-5-4-15(13-27-17)16-10-14(2)11-18(12-16)28-21-26-9-8-19(29-21)22(23,24)25/h4-13H,3H2,1-2H3,(H,26,28,29).
What are the key properties of ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate?
ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate has a molecular weight of 428.41 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 118092832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).