(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide

C19H16BrN3O — CID 11957084

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C19H16BrN3O/c20-17-8-4-7-16(22-17)11-15(12-21)19(24)23-18(14-9-10-14)13-5-2-1-3-6-13/h1-8,11,14,18H,9-10H2,(H,23,24)/b15-11+
InChIKeyTZISYUGHDFOMLF-RVDMUPIBSA-N
MW382.26 g/mol
LogP4.02
Rot. Bonds5

About (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide (PubChem CID 11957084) 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-[cyclopropyl(phenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide
PubChem CID11957084
Molecular FormulaC19H16BrN3O
Molecular Weight382.26 g/mol
Exact Mass381.05
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)n1)C(=O)NC(c1ccccc1)C1CC1
InChIInChI=1S/C19H16BrN3O/c20-17-8-4-7-16(22-17)11-15(12-21)19(24)23-18(14-9-10-14)13-5-2-1-3-6-13/h1-8,11,14,18H,9-10H2,(H,23,24)/b15-11+
InChIKeyTZISYUGHDFOMLF-RVDMUPIBSA-N
XLogP4.02
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide (CID 11957084) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide is N#C/C(=C\c1cccc(Br)n1)C(=O)NC(c1ccccc1)C1CC1.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide?
The InChIKey is TZISYUGHDFOMLF-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H16BrN3O/c20-17-8-4-7-16(22-17)11-15(12-21)19(24)23-18(14-9-10-14)13-5-2-1-3-6-13/h1-8,11,14,18H,9-10H2,(H,23,24)/b15-11+.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[cyclopropyl(phenyl)methyl]prop-2-enamide has a molecular weight of 382.26 g/mol, XLogP of 4.02, 5 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-[cyclopropyl(phenyl)methyl]prop-2-enamide is sourced from PubChem (CID 11957084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).