N-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide

C19H23ClFN5O2 — CID 142528070

IUPACN-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide
SMILESC=C(CC/C(N)=C/N(N)C1CC(C#N)C1)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H23ClFN5O2/c1-12(2-3-14(23)10-26(24)15-6-13(7-15)9-22)25-19(27)11-28-16-4-5-17(20)18(21)8-16/h4-5,8,10,13,15H,1-3,6-7,11,23-24H2,(H,25,27)/b14-10-
InChIKeyQIWMJSGYWSVGMT-UVTDQMKNSA-N
MW407.88 g/mol
LogP2.55
Rot. Bonds9

About N-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide

N-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide (PubChem CID 142528070) has the molecular formula C19H23ClFN5O2 and a molecular weight of 407.88 g/mol. Its IUPAC name is N-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide
PubChem CID142528070
Molecular FormulaC19H23ClFN5O2
Molecular Weight407.88 g/mol
Exact Mass407.15
IUPAC NameN-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide
SMILESC=C(CC/C(N)=C/N(N)C1CC(C#N)C1)NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C19H23ClFN5O2/c1-12(2-3-14(23)10-26(24)15-6-13(7-15)9-22)25-19(27)11-28-16-4-5-17(20)18(21)8-16/h4-5,8,10,13,15H,1-3,6-7,11,23-24H2,(H,25,27)/b14-10-
InChIKeyQIWMJSGYWSVGMT-UVTDQMKNSA-N
XLogP2.55
TPSA117.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[4-(1,3,4-oxadiazol-2-yl)but-1-en-2-yl]acetamide
CID 142528068
2-(4-chloro-3-fluorophenoxy)-N-[4-[5-[(1R,2R)-2-methylcyclopropyl]-1,3,4-oxadiazol-2-yl]but-1-en-2-yl]acetamide
CID 167268092
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(1S)-1-(4-chlorophenyl)ethyl]pent-4-enamide
CID 166896148
4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]pent-4-enamide
CID 166896083
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,6-dimethyl-3-pyridinyl)methyl]pent-4-enamide
CID 166896238
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(3Z,5Z)-6-chloro-5-methoxy-2-methylidenehexa-3,5-dienyl]pent-4-enamide
CID 167012937
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981
2-(4-chloro-3-fluorophenoxy)-N-[4-[5-(4-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]but-1-en-2-yl]acetamide
CID 155260817
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethoxyphenyl)methyl]pent-4-enamide
CID 166896066
2-(4-chloro-3-fluorophenoxy)-N-[4-[5-(4-fluorophenyl)-2,4-dioxo-1,3-oxazolidin-3-yl]but-1-en-2-yl]acetamide
CID 155260717

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide?
The IUPAC name of N-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide (CID 142528070) is N-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide.
What is the SMILES notation for N-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide?
The canonical SMILES for N-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide is C=C(CC/C(N)=C/N(N)C1CC(C#N)C1)NC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide?
The InChIKey is QIWMJSGYWSVGMT-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H23ClFN5O2/c1-12(2-3-14(23)10-26(24)15-6-13(7-15)9-22)25-19(27)11-28-16-4-5-17(20)18(21)8-16/h4-5,8,10,13,15H,1-3,6-7,11,23-24H2,(H,25,27)/b14-10-.
What are the key properties of N-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide?
N-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide has a molecular weight of 407.88 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-amino-6-[amino-(3-cyanocyclobutyl)amino]hexa-1,5-dien-2-yl]-2-(4-chloro-3-fluorophenoxy)acetamide is sourced from PubChem (CID 142528070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).