(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide

C22H20F2N4O2 — CID 16602936

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)Nc1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C22H20F2N4O2/c23-22(24)30-18-10-4-1-7-15(18)11-12-19(29)27-20-21(28-13-5-6-14-28)26-17-9-3-2-8-16(17)25-20/h1-4,7-12,22H,5-6,13-14H2,(H,25,27,29)/b12-11+
InChIKeyUFAACDDQAUHWHV-VAWYXSNFSA-N
MW410.42 g/mol
LogP4.48
Rot. Bonds6

About (E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide

(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide (PubChem CID 16602936) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide
PubChem CID16602936
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1OC(F)F)Nc1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C22H20F2N4O2/c23-22(24)30-18-10-4-1-7-15(18)11-12-19(29)27-20-21(28-13-5-6-14-28)26-17-9-3-2-8-16(17)25-20/h1-4,7-12,22H,5-6,13-14H2,(H,25,27,29)/b12-11+
InChIKeyUFAACDDQAUHWHV-VAWYXSNFSA-N
XLogP4.48
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enamide
CID 38853151
3-(difluoromethoxy)-4-methoxy-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)benzamide
CID 55758386
(E)-N-(5-chloro-2-pyrrolidin-1-ylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16597489
3-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)but-2-enamide
CID 30709253
(E)-3-[2-(difluoromethoxy)phenyl]-N-(2H-tetrazol-5-yl)prop-2-enamide
CID 75533554
(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 46689077
(E)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16596504
N-[4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 24601687
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
N-(3-pyrrolidin-1-ylquinoxalin-2-yl)cyclobutanecarboxamide
CID 51317617
cis-(1R,2S)-2-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)cyclopropane-1-carboxamide
CID 95934685
2-methoxy-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 51076151

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide (CID 16602936) is (E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide is O=C(/C=C/c1ccccc1OC(F)F)Nc1nc2ccccc2nc1N1CCCC1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide?
The InChIKey is UFAACDDQAUHWHV-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c23-22(24)30-18-10-4-1-7-15(18)11-12-19(29)27-20-21(28-13-5-6-14-28)26-17-9-3-2-8-16(17)25-20/h1-4,7-12,22H,5-6,13-14H2,(H,25,27,29)/b12-11+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide?
(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide has a molecular weight of 410.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)prop-2-enamide is sourced from PubChem (CID 16602936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).