N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide

C27H28F2N6O4 — CID 143163655

IUPACN'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
SMILESCC1=C2C(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)=NC=NN2C=C(OCCN(C)C)C1
InChIInChI=1S/C27H28F2N6O4/c1-17-12-21(38-11-10-34(2)3)15-35-26(17)27(30-16-31-35)39-23-9-8-20(13-22(23)29)33-25(37)14-24(36)32-19-6-4-18(28)5-7-19/h4-9,13,15-16H,10-12,14H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyNSLIEPXRBNNKIS-UHFFFAOYSA-N
MW538.56 g/mol
LogP4.07
Rot. Bonds9

About N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide

N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide (PubChem CID 143163655) has the molecular formula C27H28F2N6O4 and a molecular weight of 538.56 g/mol. Its IUPAC name is N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
PubChem CID143163655
Molecular FormulaC27H28F2N6O4
Molecular Weight538.56 g/mol
Exact Mass538.21
IUPAC NameN'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
SMILESCC1=C2C(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)=NC=NN2C=C(OCCN(C)C)C1
InChIInChI=1S/C27H28F2N6O4/c1-17-12-21(38-11-10-34(2)3)15-35-26(17)27(30-16-31-35)39-23-9-8-20(13-22(23)29)33-25(37)14-24(36)32-19-6-4-18(28)5-7-19/h4-9,13,15-16H,10-12,14H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyNSLIEPXRBNNKIS-UHFFFAOYSA-N
XLogP4.07
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-({9-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]-2-phenoxypropanamide
CID 16030319
2-(2-Fluorophenoxy)-N-[4-({4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]acetamide
CID 16030596
2-(4-Fluorophenoxy)-N-[4-({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]acetamide
CID 16030317
2-(2-Fluorophenoxy)-N-[4-({7-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]acetamide
CID 16030483
N-[2-[4-(carbamoylamino)phenoxy]ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362382
N-(4-Ethoxyphenyl)-2-imino-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 3670180
N-[4-({8-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methoxy)phenyl]-2-phenoxyacetamide
CID 16030377
US12202835, Example 20
CID 162425151
US12202835, Example 19
CID 162425154
N-[2-(4-acetamidophenoxy)ethyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 59362492
5-[4-(3,5-difluorophenoxy)anilino]-N'-(2-morpholin-4-ylethyl)-3-oxo-1,2-thiazole-4-carboximidamide
CID 59797673
N'-[4-[[3-amino-2-(2-methylpropylidene)-1H-pyridin-4-yl]oxy]-2-fluorophenyl]-N-(4-fluorophenyl)propanediamide
CID 69009335

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?
The IUPAC name of N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide (CID 143163655) is N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?
The canonical SMILES for N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide is CC1=C2C(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)=NC=NN2C=C(OCCN(C)C)C1.
What is the InChIKey of N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?
The InChIKey is NSLIEPXRBNNKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O4/c1-17-12-21(38-11-10-34(2)3)15-35-26(17)27(30-16-31-35)39-23-9-8-20(13-22(23)29)33-25(37)14-24(36)32-19-6-4-18(28)5-7-19/h4-9,13,15-16H,10-12,14H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?
N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide has a molecular weight of 538.56 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[7-[2-(dimethylamino)ethoxy]-5-methyl-6H-pyrido[2,1-f][1,2,4]triazin-4-yl]oxy]-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 143163655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).