(E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide

C23H27ClF2N6O4 — CID 123369705

About (E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide

(E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide (PubChem CID 123369705) has the molecular formula C23H27ClF2N6O4 and a molecular weight of 524.96 g/mol. Its IUPAC name is (E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide
• PubChem CID: 123369705
• Molecular Formula: C23H27ClF2N6O4
• Molecular Weight: 524.96 g/mol
• Exact Mass: 524.18
• IUPAC Name: (E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide
• SMILES: C/C=C(C(=O)Nc1cn(CC(=O)N2CCOCC2)nc1-c1cc(Cl)ccc1OC(F)F)\C(=N\C)NC
• InChI: InChI=1S/C23H27ClF2N6O4/c1-4-15(21(27-2)28-3)22(34)29-17-12-32(13-19(33)31-7-9-35-10-8-31)30-20(17)16-11-14(24)5-6-18(16)36-23(25)26/h4-6,11-12,23H,7-10,13H2,1-3H3,(H,27,28)(H,29,34)/b15-4+
• InChIKey: VSTLCTYXROGQKD-SYZQJQIISA-N
• XLogP: 2.80
• TPSA: 110.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.96
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide?

The IUPAC name of (E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide (CID 123369705) is (E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide?

The canonical SMILES for (E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide is C/C=C(C(=O)Nc1cn(CC(=O)N2CCOCC2)nc1-c1cc(Cl)ccc1OC(F)F)\C(=N\C)NC.

What is the InChIKey of (E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide?

The InChIKey is VSTLCTYXROGQKD-SYZQJQIISA-N. The full InChI is InChI=1S/C23H27ClF2N6O4/c1-4-15(21(27-2)28-3)22(34)29-17-12-32(13-19(33)31-7-9-35-10-8-31)30-20(17)16-11-14(24)5-6-18(16)36-23(25)26/h4-6,11-12,23H,7-10,13H2,1-3H3,(H,27,28)(H,29,34)/b15-4+.

What are the key properties of (E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide?

(E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide has a molecular weight of 524.96 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]-2-(N,N'-dimethylcarbamimidoyl)but-2-enamide is sourced from PubChem (CID 123369705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).