(E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide

C25H27F2N5O2 — CID 145173909

IUPAC(E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide
SMILESC=NC(=O)/C(=C\N(CNc1cc(-c2ccnn2C)ccc1CC)Cc1cc(F)cc(F)c1)OC
InChIInChI=1S/C25H27F2N5O2/c1-5-18-6-7-19(23-8-9-30-31(23)3)12-22(18)29-16-32(15-24(34-4)25(33)28-2)14-17-10-20(26)13-21(27)11-17/h6-13,15,29H,2,5,14,16H2,1,3-4H3/b24-15+
InChIKeyVFFFXONGLQVKLV-BUVRLJJBSA-N
MW467.52 g/mol
LogP4.51
Rot. Bonds10

About (E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide

(E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide (PubChem CID 145173909) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is (E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide
PubChem CID145173909
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name(E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide
SMILESC=NC(=O)/C(=C\N(CNc1cc(-c2ccnn2C)ccc1CC)Cc1cc(F)cc(F)c1)OC
InChIInChI=1S/C25H27F2N5O2/c1-5-18-6-7-19(23-8-9-30-31(23)3)12-22(18)29-16-32(15-24(34-4)25(33)28-2)14-17-10-20(26)13-21(27)11-17/h6-13,15,29H,2,5,14,16H2,1,3-4H3/b24-15+
InChIKeyVFFFXONGLQVKLV-BUVRLJJBSA-N
XLogP4.51
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide?
The IUPAC name of (E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide (CID 145173909) is (E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide.
What is the SMILES notation for (E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide?
The canonical SMILES for (E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide is C=NC(=O)/C(=C\N(CNc1cc(-c2ccnn2C)ccc1CC)Cc1cc(F)cc(F)c1)OC.
What is the InChIKey of (E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide?
The InChIKey is VFFFXONGLQVKLV-BUVRLJJBSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-5-18-6-7-19(23-8-9-30-31(23)3)12-22(18)29-16-32(15-24(34-4)25(33)28-2)14-17-10-20(26)13-21(27)11-17/h6-13,15,29H,2,5,14,16H2,1,3-4H3/b24-15+.
What are the key properties of (E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide?
(E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide has a molecular weight of 467.52 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3,5-difluorophenyl)methyl-[[2-ethyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide is sourced from PubChem (CID 145173909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).