N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide

C24H21F2N5O5 — CID 142157881

IUPACN-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide
SMILES[H]/N=C(COc1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc3c(c2)OCO3)c(F)c1)\N=C(/C)N
InChIInChI=1S/C24H21F2N5O5/c1-13(27)31-22(28)11-33-16-3-2-14(19(26)7-16)9-29-23(32)18-6-15(25)10-30-24(18)36-17-4-5-20-21(8-17)35-12-34-20/h2-8,10H,9,11-12H2,1H3,(H,29,32)(H3,27,28,31)
InChIKeyKWKNUGNGIQBHLF-UHFFFAOYSA-N
MW497.46 g/mol
LogP3.54
Rot. Bonds8

About N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide

N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide (PubChem CID 142157881) has the molecular formula C24H21F2N5O5 and a molecular weight of 497.46 g/mol. Its IUPAC name is N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide
PubChem CID142157881
Molecular FormulaC24H21F2N5O5
Molecular Weight497.46 g/mol
Exact Mass497.15
IUPAC NameN-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide
SMILES[H]/N=C(COc1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc3c(c2)OCO3)c(F)c1)\N=C(/C)N
InChIInChI=1S/C24H21F2N5O5/c1-13(27)31-22(28)11-33-16-3-2-14(19(26)7-16)9-29-23(32)18-6-15(25)10-30-24(18)36-17-4-5-20-21(8-17)35-12-34-20/h2-8,10H,9,11-12H2,1H3,(H,29,32)(H3,27,28,31)
InChIKeyKWKNUGNGIQBHLF-UHFFFAOYSA-N
XLogP3.54
TPSA141.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide 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 N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide?
The IUPAC name of N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide (CID 142157881) is N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide?
The canonical SMILES for N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide is [H]/N=C(COc1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc3c(c2)OCO3)c(F)c1)\N=C(/C)N.
What is the InChIKey of N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide?
The InChIKey is KWKNUGNGIQBHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O5/c1-13(27)31-22(28)11-33-16-3-2-14(19(26)7-16)9-29-23(32)18-6-15(25)10-30-24(18)36-17-4-5-20-21(8-17)35-12-34-20/h2-8,10H,9,11-12H2,1H3,(H,29,32)(H3,27,28,31).
What are the key properties of N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide?
N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide has a molecular weight of 497.46 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 142157881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).