(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C16H13BrN4O2 — CID 108828696

IUPAC(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C16H13BrN4O2/c1-23-14-5-3-13(4-6-14)21-16(22)11(8-18)9-19-15-7-2-12(17)10-20-15/h2-7,9-10H,1H3,(H,19,20)(H,21,22)/b11-9-
InChIKeyOVVRSLXURNIXQG-LUAWRHEFSA-N
MW373.21 g/mol
LogP3.31
Rot. Bonds5

About (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 108828696) has the molecular formula C16H13BrN4O2 and a molecular weight of 373.21 g/mol. Its IUPAC name is (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID108828696
Molecular FormulaC16H13BrN4O2
Molecular Weight373.21 g/mol
Exact Mass372.02
IUPAC Name(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C16H13BrN4O2/c1-23-14-5-3-13(4-6-14)21-16(22)11(8-18)9-19-15-7-2-12(17)10-20-15/h2-7,9-10H,1H3,(H,19,20)(H,21,22)/b11-9-
InChIKeyOVVRSLXURNIXQG-LUAWRHEFSA-N
XLogP3.31
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.31
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-(4-aminophenyl)-3-[(5-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108818266
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108852096
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108828646
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108815782
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828384
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843158
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836868
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828647
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(Z)-2-cyano-3-(cycloheptylamino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828602

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 108828696) is (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(Br)cn2)cc1.
What is the InChIKey of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is OVVRSLXURNIXQG-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H13BrN4O2/c1-23-14-5-3-13(4-6-14)21-16(22)11(8-18)9-19-15-7-2-12(17)10-20-15/h2-7,9-10H,1H3,(H,19,20)(H,21,22)/b11-9-.
What are the key properties of (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 373.21 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(5-bromo-2-pyridinyl)amino]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108828696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).