(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide

C19H16BrN3O — CID 118559683

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)NC1(c2ccccc2)CCC1
InChIInChI=1S/C19H16BrN3O/c20-17-9-4-8-16(22-17)12-14(13-21)18(24)23-19(10-5-11-19)15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11H2,(H,23,24)/b14-12+
InChIKeyOCWFITFFHMNPQK-WYMLVPIESA-N
MW382.26 g/mol
LogP3.95
Rot. Bonds4

About (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide (PubChem CID 118559683) has the molecular formula C19H16BrN3O and a molecular weight of 382.26 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide
PubChem CID118559683
Molecular FormulaC19H16BrN3O
Molecular Weight382.26 g/mol
Exact Mass381.05
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)NC1(c2ccccc2)CCC1
InChIInChI=1S/C19H16BrN3O/c20-17-9-4-8-16(22-17)12-14(13-21)18(24)23-19(10-5-11-19)15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11H2,(H,23,24)/b14-12+
InChIKeyOCWFITFFHMNPQK-WYMLVPIESA-N
XLogP3.95
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[1-[[3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenoxy]acetic acid
CID 118559634
(E)-2-cyano-N-(1-phenylcyclopentyl)-3-(6-phenyl-2-pyridinyl)prop-2-enamide
CID 126726893
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide
CID 158015362
carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide
CID 158602808
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid
CID 158004380
(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-(1-phenylcyclopentyl)prop-2-enamide
CID 118559684
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane
CID 157496918
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
CID 160654780
(E)-3-(5-chloro-3-fluoro-2-pyridinyl)-2-cyano-N-(1-phenylcyclopentyl)prop-2-enamide
CID 118559595
N-[(1S)-1-(2-aminophenyl)ethyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 91226676
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-(1-phenylcyclopentyl)prop-2-enamide
CID 118559631
3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 90986007

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide (CID 118559683) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide is N#C/C(=C\c1cccc(Br)n1)C(=O)NC1(c2ccccc2)CCC1.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide?
The InChIKey is OCWFITFFHMNPQK-WYMLVPIESA-N. The full InChI is InChI=1S/C19H16BrN3O/c20-17-9-4-8-16(22-17)12-14(13-21)18(24)23-19(10-5-11-19)15-6-2-1-3-7-15/h1-4,6-9,12H,5,10-11H2,(H,23,24)/b14-12+.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide has a molecular weight of 382.26 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide is sourced from PubChem (CID 118559683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).