(2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide

C24H26BrFN6O3 — CID 142477360

About (2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide

(2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide (PubChem CID 142477360) has the molecular formula C24H26BrFN6O3 and a molecular weight of 545.41 g/mol. Its IUPAC name is (2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide.

Molecular Properties

• Compound Name: (2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide
• PubChem CID: 142477360
• Molecular Formula: C24H26BrFN6O3
• Molecular Weight: 545.41 g/mol
• Exact Mass: 544.12
• IUPAC Name: (2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide
• SMILES: C=C/C(C(=O)Nc1cn(CC(=O)N(C)C)nc1-c1cc(Br)ccc1OC(C)F)=C1/N=CC=CN1C
• InChI: InChI=1S/C24H26BrFN6O3/c1-6-17(23-27-10-7-11-31(23)5)24(34)28-19-13-32(14-21(33)30(3)4)29-22(19)18-12-16(25)8-9-20(18)35-15(2)26/h6-13,15H,1,14H2,2-5H3,(H,28,34)/b23-17+
• InChIKey: LBMXJLWVUXVMKL-HAVVHWLPSA-N
• XLogP: 3.96
• TPSA: 92.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.41
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide?

The IUPAC name of (2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide (CID 142477360) is (2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide.

What is the SMILES notation for (2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide?

The canonical SMILES for (2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide is C=C/C(C(=O)Nc1cn(CC(=O)N(C)C)nc1-c1cc(Br)ccc1OC(C)F)=C1/N=CC=CN1C.

What is the InChIKey of (2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide?

The InChIKey is LBMXJLWVUXVMKL-HAVVHWLPSA-N. The full InChI is InChI=1S/C24H26BrFN6O3/c1-6-17(23-27-10-7-11-31(23)5)24(34)28-19-13-32(14-21(33)30(3)4)29-22(19)18-12-16(25)8-9-20(18)35-15(2)26/h6-13,15H,1,14H2,2-5H3,(H,28,34)/b23-17+.

What are the key properties of (2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide?

(2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide has a molecular weight of 545.41 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[3-[5-bromo-2-(1-fluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide is sourced from PubChem (CID 142477360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).