(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide

C21H21BrN4O — CID 108849125

IUPAC(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\Nc1cc(Br)ccn1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H21BrN4O/c1-14(16-7-6-15-4-2-3-5-17(15)10-16)26-21(27)18(12-23)13-25-20-11-19(22)8-9-24-20/h6-11,13-14H,2-5H2,1H3,(H,24,25)(H,26,27)/b18-13-
InChIKeyXLFOJWAFUQPWCT-AQTBWJFISA-N
MW425.33 g/mol
LogP4.42
Rot. Bonds5

About (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide

(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide (PubChem CID 108849125) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
PubChem CID108849125
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\Nc1cc(Br)ccn1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H21BrN4O/c1-14(16-7-6-15-4-2-3-5-17(15)10-16)26-21(27)18(12-23)13-25-20-11-19(22)8-9-24-20/h6-11,13-14H,2-5H2,1H3,(H,24,25)(H,26,27)/b18-13-
InChIKeyXLFOJWAFUQPWCT-AQTBWJFISA-N
XLogP4.42
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(4-acetamidoanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848777
(Z)-2-cyano-3-[(4-methyl-1,3-thiazol-2-yl)amino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848907
(Z)-2-cyano-3-(propylamino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848781
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848790
(Z)-2-cyano-3-(4-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848869
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848795
methyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]benzoate
CID 108848986
2-[4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]phenyl]acetic acid
CID 108848929
(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848879
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848786
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848911
(Z)-2-cyano-3-piperidin-1-yl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848894

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide (CID 108849125) is (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide is CC(NC(=O)/C(C#N)=C\Nc1cc(Br)ccn1)c1ccc2c(c1)CCCC2.
What is the InChIKey of (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
The InChIKey is XLFOJWAFUQPWCT-AQTBWJFISA-N. The full InChI is InChI=1S/C21H21BrN4O/c1-14(16-7-6-15-4-2-3-5-17(15)10-16)26-21(27)18(12-23)13-25-20-11-19(22)8-9-24-20/h6-11,13-14H,2-5H2,1H3,(H,24,25)(H,26,27)/b18-13-.
What are the key properties of (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide?
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide has a molecular weight of 425.33 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 108849125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).