(Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide

C17H13BrN4O2 — CID 108856948

IUPAC(Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2cc(Br)ccn2)c1
InChIInChI=1S/C17H13BrN4O2/c1-11(23)12-3-2-4-15(7-12)22-17(24)13(9-19)10-21-16-8-14(18)5-6-20-16/h2-8,10H,1H3,(H,20,21)(H,22,24)/b13-10-
InChIKeyIMMJNMQRMMSFHO-RAXLEYEMSA-N
MW385.22 g/mol
LogP3.50
Rot. Bonds5

About (Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide

(Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide (PubChem CID 108856948) has the molecular formula C17H13BrN4O2 and a molecular weight of 385.22 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide
PubChem CID108856948
Molecular FormulaC17H13BrN4O2
Molecular Weight385.22 g/mol
Exact Mass384.02
IUPAC Name(Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2cc(Br)ccn2)c1
InChIInChI=1S/C17H13BrN4O2/c1-11(23)12-3-2-4-15(7-12)22-17(24)13(9-19)10-21-16-8-14(18)5-6-20-16/h2-8,10H,1H3,(H,20,21)(H,22,24)/b13-10-
InChIKeyIMMJNMQRMMSFHO-RAXLEYEMSA-N
XLogP3.50
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(3-acetylphenyl)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyanoprop-2-enamide
CID 108856944
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857694
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849871
ethyl 4-[[(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824236
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-cyanoanilino)prop-2-enamide
CID 108856731
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838
(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856828
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833533
2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856823

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide (CID 108856948) is (Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2cc(Br)ccn2)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide?
The InChIKey is IMMJNMQRMMSFHO-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H13BrN4O2/c1-11(23)12-3-2-4-15(7-12)22-17(24)13(9-19)10-21-16-8-14(18)5-6-20-16/h2-8,10H,1H3,(H,20,21)(H,22,24)/b13-10-.
What are the key properties of (Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide?
(Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide has a molecular weight of 385.22 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-acetylphenyl)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108856948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).