(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide

C22H22ClN3O3 — CID 9247473

IUPAC(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
SMILESC[C@@H]1C[C@@H]1c1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2N2CCOCC2)o1
InChIInChI=1S/C22H22ClN3O3/c1-14-10-18(14)21-5-3-17(29-21)11-15(13-24)22(27)25-19-12-16(23)2-4-20(19)26-6-8-28-9-7-26/h2-5,11-12,14,18H,6-10H2,1H3,(H,25,27)/b15-11+/t14-,18+/m1/s1
InChIKeyHLLDDCFOKJPLGE-NXHOZURCSA-N
MW411.89 g/mol
LogP4.44
Rot. Bonds5

About (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide

(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide (PubChem CID 9247473) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
PubChem CID9247473
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
SMILESC[C@@H]1C[C@@H]1c1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2N2CCOCC2)o1
InChIInChI=1S/C22H22ClN3O3/c1-14-10-18(14)21-5-3-17(29-21)11-15(13-24)22(27)25-19-12-16(23)2-4-20(19)26-6-8-28-9-7-26/h2-5,11-12,14,18H,6-10H2,1H3,(H,25,27)/b15-11+/t14-,18+/m1/s1
InChIKeyHLLDDCFOKJPLGE-NXHOZURCSA-N
XLogP4.44
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.44
H-Bond Donors ≤ 51
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

(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 18274526
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 18207006
(Z)-N-(4-chloro-2-methylphenyl)-2-cyano-3-(5-morpholin-4-ylfuran-2-yl)prop-2-enamide
CID 20834902
(E)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyanoprop-2-enamide
CID 18275991
2-cyano-N-(2-fluorophenyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 3798411
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247297
N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 74274310
(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 9247310
2-[[(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]benzoate
CID 7403746
(E)-2-cyano-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247241
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247729
(E)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247359

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide (CID 9247473) is (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide is C[C@@H]1C[C@@H]1c1ccc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2N2CCOCC2)o1.
What is the InChIKey of (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
The InChIKey is HLLDDCFOKJPLGE-NXHOZURCSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-14-10-18(14)21-5-3-17(29-21)11-15(13-24)22(27)25-19-12-16(23)2-4-20(19)26-6-8-28-9-7-26/h2-5,11-12,14,18H,6-10H2,1H3,(H,25,27)/b15-11+/t14-,18+/m1/s1.
What are the key properties of (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide has a molecular weight of 411.89 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-2-morpholin-4-ylphenyl)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 9247473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).