(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide

C23H21F3N6O3 — CID 66839382

IUPAC(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NN2CCCN(c3cc(F)c(F)c(F)c3)C2=O)cnc1-n1cnc(C)c1
InChIInChI=1S/C23H21F3N6O3/c1-14-12-30(13-28-14)22-19(35-2)8-15(11-27-22)4-5-20(33)29-32-7-3-6-31(23(32)34)16-9-17(24)21(26)18(25)10-16/h4-5,8-13H,3,6-7H2,1-2H3,(H,29,33)/b5-4+
InChIKeyPMGRDSGNZPPAHQ-SNAWJCMRSA-N
MW486.45 g/mol
LogP3.38
Rot. Bonds6

About (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide

(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide (PubChem CID 66839382) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide
PubChem CID66839382
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NN2CCCN(c3cc(F)c(F)c(F)c3)C2=O)cnc1-n1cnc(C)c1
InChIInChI=1S/C23H21F3N6O3/c1-14-12-30(13-28-14)22-19(35-2)8-15(11-27-22)4-5-20(33)29-32-7-3-6-31(23(32)34)16-9-17(24)21(26)18(25)10-16/h4-5,8-13H,3,6-7H2,1-2H3,(H,29,33)/b5-4+
InChIKeyPMGRDSGNZPPAHQ-SNAWJCMRSA-N
XLogP3.38
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-(4-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 67067349
5-chloro-N'-[3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoyl]-2-(3,4,5-trifluorophenyl)pentanehydrazide
CID 77194981
(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 66839567
N-[3-(4-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-3-[6-methyl-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide
CID 71256360
(E,E)-N-[(2E)-2-butylidene-3-(4-fluorophenyl)-1,3-diazinan-1-yl]-4-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]but-3-en-2-imine
CID 143770234
(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N'-(2,3,4,5-tetrahydropyridin-6-yl)prop-2-enimidamide
CID 143770122
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960853
tert-butyl (2Z)-5-chloro-2-[[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]methylidene]pentanoate
CID 66960843
N-[3-(2,4-difluorophenyl)-4-methyl-2-oxo-1,3-diazinan-1-yl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide
CID 66839702
8-(3,4-difluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 66839654
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide (CID 66839382) is (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide is COc1cc(/C=C/C(=O)NN2CCCN(c3cc(F)c(F)c(F)c3)C2=O)cnc1-n1cnc(C)c1.
What is the InChIKey of (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide?
The InChIKey is PMGRDSGNZPPAHQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-14-12-30(13-28-14)22-19(35-2)8-15(11-27-22)4-5-20(33)29-32-7-3-6-31(23(32)34)16-9-17(24)21(26)18(25)10-16/h4-5,8-13H,3,6-7H2,1-2H3,(H,29,33)/b5-4+.
What are the key properties of (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide?
(E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide has a molecular weight of 486.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-N-[2-oxo-3-(3,4,5-trifluorophenyl)-1,3-diazinan-1-yl]prop-2-enamide is sourced from PubChem (CID 66839382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).