N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide

C19H19Cl2FN4O4 — CID 155303079

IUPACN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide
SMILESC=C(CCNC(=O)CCn1ncc(Cl)cc1=O)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H19Cl2FN4O4/c1-12(25-18(28)11-30-14-2-3-15(21)16(22)9-14)4-6-23-17(27)5-7-26-19(29)8-13(20)10-24-26/h2-3,8-10H,1,4-7,11H2,(H,23,27)(H,25,28)
InChIKeySTEMTJVZCABKMO-UHFFFAOYSA-N
MW457.29 g/mol
LogP2.29
Rot. Bonds10

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide (PubChem CID 155303079) has the molecular formula C19H19Cl2FN4O4 and a molecular weight of 457.29 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide
PubChem CID155303079
Molecular FormulaC19H19Cl2FN4O4
Molecular Weight457.29 g/mol
Exact Mass456.08
IUPAC NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide
SMILESC=C(CCNC(=O)CCn1ncc(Cl)cc1=O)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H19Cl2FN4O4/c1-12(25-18(28)11-30-14-2-3-15(21)16(22)9-14)4-6-23-17(27)5-7-26-19(29)8-13(20)10-24-26/h2-3,8-10H,1,4-7,11H2,(H,23,27)(H,25,28)
InChIKeySTEMTJVZCABKMO-UHFFFAOYSA-N
XLogP2.29
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-5,6-dimethylpyrazine-2-carboxamide
CID 155264535
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-6-methoxypyridine-3-carboxamide
CID 155264448
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-4-methylpyridine-2-carboxamide
CID 170000150
(E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 138632707
N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 170002997
5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide
CID 155265207
N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
CID 138632449
benzyl N-[2-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enylamino]-2-oxoethyl]carbamate
CID 155302893
(E)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-[5-(trifluoromethoxy)-2-pyridinyl]prop-2-enamide
CID 138632706
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-methoxypyridine-2-carboxamide
CID 155264549

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide (CID 155303079) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide is C=C(CCNC(=O)CCn1ncc(Cl)cc1=O)NC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide?
The InChIKey is STEMTJVZCABKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN4O4/c1-12(25-18(28)11-30-14-2-3-15(21)16(22)9-14)4-6-23-17(27)5-7-26-19(29)8-13(20)10-24-26/h2-3,8-10H,1,4-7,11H2,(H,23,27)(H,25,28).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide?
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide has a molecular weight of 457.29 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]-3-(4-chloro-6-oxopyridazin-1-yl)propanamide is sourced from PubChem (CID 155303079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).