N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide

C26H27ClF2N6O3 — CID 123215657

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide (PubChem CID 123215657) has the molecular formula C26H27ClF2N6O3 and a molecular weight of 544.99 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide
• PubChem CID: 123215657
• Molecular Formula: C26H27ClF2N6O3
• Molecular Weight: 544.99 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide
• SMILES: C=CC(C(=O)Nc1cn(CC(=O)N2CCCCC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1N=CC=CN1C
• InChI: InChI=1S/C26H27ClF2N6O3/c1-3-18(24-30-10-7-11-33(24)2)25(37)31-20-15-35(16-22(36)34-12-5-4-6-13-34)32-23(20)19-14-17(27)8-9-21(19)38-26(28)29/h3,7-11,14-15,26H,1,4-6,12-13,16H2,2H3,(H,31,37)
• InChIKey: QTSARDPFWBKVNP-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 92.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.99
LogP ≤ 5	4.68
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 N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide (CID 123215657) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide.

What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide is C=CC(C(=O)Nc1cn(CC(=O)N2CCCCC2)nc1-c1cc(Cl)ccc1OC(F)F)=C1N=CC=CN1C.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide?

The InChIKey is QTSARDPFWBKVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N6O3/c1-3-18(24-30-10-7-11-33(24)2)25(37)31-20-15-35(16-22(36)34-12-5-4-6-13-34)32-23(20)19-14-17(27)8-9-21(19)38-26(28)29/h3,7-11,14-15,26H,1,4-6,12-13,16H2,2H3,(H,31,37).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide has a molecular weight of 544.99 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2-(1-methylpyrimidin-2-ylidene)but-3-enamide is sourced from PubChem (CID 123215657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).