(E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide

C24H25F2N5O2 — CID 145174241

IUPAC(E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide
SMILESC=NC(=O)/C(=C\N(CNc1cc(-c2ccnn2C)ccc1C)Cc1ccc(F)c(F)c1)OC
InChIInChI=1S/C24H25F2N5O2/c1-16-5-7-18(22-9-10-29-30(22)3)12-21(16)28-15-31(14-23(33-4)24(32)27-2)13-17-6-8-19(25)20(26)11-17/h5-12,14,28H,2,13,15H2,1,3-4H3/b23-14+
InChIKeyKDHIMIUZEFVKDI-OEAKJJBVSA-N
MW453.49 g/mol
LogP4.26
Rot. Bonds9

About (E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide

(E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide (PubChem CID 145174241) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is (E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide
PubChem CID145174241
Molecular FormulaC24H25F2N5O2
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name(E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide
SMILESC=NC(=O)/C(=C\N(CNc1cc(-c2ccnn2C)ccc1C)Cc1ccc(F)c(F)c1)OC
InChIInChI=1S/C24H25F2N5O2/c1-16-5-7-18(22-9-10-29-30(22)3)12-21(16)28-15-31(14-23(33-4)24(32)27-2)13-17-6-8-19(25)20(26)11-17/h5-12,14,28H,2,13,15H2,1,3-4H3/b23-14+
InChIKeyKDHIMIUZEFVKDI-OEAKJJBVSA-N
XLogP4.26
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.26
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-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide?
The IUPAC name of (E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide (CID 145174241) is (E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide.
What is the SMILES notation for (E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide?
The canonical SMILES for (E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide is C=NC(=O)/C(=C\N(CNc1cc(-c2ccnn2C)ccc1C)Cc1ccc(F)c(F)c1)OC.
What is the InChIKey of (E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide?
The InChIKey is KDHIMIUZEFVKDI-OEAKJJBVSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c1-16-5-7-18(22-9-10-29-30(22)3)12-21(16)28-15-31(14-23(33-4)24(32)27-2)13-17-6-8-19(25)20(26)11-17/h5-12,14,28H,2,13,15H2,1,3-4H3/b23-14+.
What are the key properties of (E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide?
(E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide has a molecular weight of 453.49 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3,4-difluorophenyl)methyl-[[2-methyl-5-(2-methylpyrazol-3-yl)anilino]methyl]amino]-2-methoxy-N-methylideneprop-2-enamide is sourced from PubChem (CID 145174241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).