N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide

C23H28FN7O3 — CID 176966473

IUPACN'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide
SMILESC=C(C(=C/N)/C=N/C)/C(OC)=C(\N=C(/C)N(C)c1cc2c(cc1F)OCO2)Nc1cc(C)[nH]n1
InChIInChI=1S/C23H28FN7O3/c1-13-7-21(30-29-13)28-23(22(32-6)14(2)16(10-25)11-26-4)27-15(3)31(5)18-9-20-19(8-17(18)24)33-12-34-20/h7-11H,2,12,25H2,1,3-6H3,(H2,28,29,30)/b16-10+,23-22-,26-11+,27-15+
InChIKeyWTDAHQDRAKHSIE-LRTKKSMOSA-N
MW469.52 g/mol
LogP3.47
Rot. Bonds8

About N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide

N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide (PubChem CID 176966473) has the molecular formula C23H28FN7O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide.

Molecular Properties

Compound NameN'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide
PubChem CID176966473
Molecular FormulaC23H28FN7O3
Molecular Weight469.52 g/mol
Exact Mass469.22
IUPAC NameN'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide
SMILESC=C(C(=C/N)/C=N/C)/C(OC)=C(\N=C(/C)N(C)c1cc2c(cc1F)OCO2)Nc1cc(C)[nH]n1
InChIInChI=1S/C23H28FN7O3/c1-13-7-21(30-29-13)28-23(22(32-6)14(2)16(10-25)11-26-4)27-15(3)31(5)18-9-20-19(8-17(18)24)33-12-34-20/h7-11H,2,12,25H2,1,3-6H3,(H2,28,29,30)/b16-10+,23-22-,26-11+,27-15+
InChIKeyWTDAHQDRAKHSIE-LRTKKSMOSA-N
XLogP3.47
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide?
The IUPAC name of N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide (CID 176966473) is N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide.
What is the SMILES notation for N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide?
The canonical SMILES for N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide is C=C(C(=C/N)/C=N/C)/C(OC)=C(\N=C(/C)N(C)c1cc2c(cc1F)OCO2)Nc1cc(C)[nH]n1.
What is the InChIKey of N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide?
The InChIKey is WTDAHQDRAKHSIE-LRTKKSMOSA-N. The full InChI is InChI=1S/C23H28FN7O3/c1-13-7-21(30-29-13)28-23(22(32-6)14(2)16(10-25)11-26-4)27-15(3)31(5)18-9-20-19(8-17(18)24)33-12-34-20/h7-11H,2,12,25H2,1,3-6H3,(H2,28,29,30)/b16-10+,23-22-,26-11+,27-15+.
What are the key properties of N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide?
N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide has a molecular weight of 469.52 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E,4Z)-5-amino-2-methoxy-3-methylidene-4-(methyliminomethyl)-1-[(5-methyl-1H-pyrazol-3-yl)amino]penta-1,4-dienyl]-N-(6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanimidamide is sourced from PubChem (CID 176966473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).