(2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide

C22H25ClF2N6O4 — CID 118533469

About (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide

(2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide (PubChem CID 118533469) has the molecular formula C22H25ClF2N6O4 and a molecular weight of 510.93 g/mol. Its IUPAC name is (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide.

Molecular Properties

• Compound Name: (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide
• PubChem CID: 118533469
• Molecular Formula: C22H25ClF2N6O4
• Molecular Weight: 510.93 g/mol
• Exact Mass: 510.16
• IUPAC Name: (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide
• SMILES: C=C/C(C(=O)Nc1cn(CC(=O)N2CCOCC2)nc1-c1cc(Cl)ccc1OC(F)F)=C(\N)NC
• InChI: InChI=1S/C22H25ClF2N6O4/c1-3-14(20(26)27-2)21(33)28-16-11-31(12-18(32)30-6-8-34-9-7-30)29-19(16)15-10-13(23)4-5-17(15)35-22(24)25/h3-5,10-11,22,27H,1,6-9,12,26H2,2H3,(H,28,33)/b20-14-
• InChIKey: JAPOREOHDTWVHW-ZHZULCJRSA-N
• XLogP: 2.18
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.93
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide?

The IUPAC name of (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide (CID 118533469) is (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide.

What is the SMILES notation for (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide?

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

What is the InChIKey of (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide?

The InChIKey is JAPOREOHDTWVHW-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H25ClF2N6O4/c1-3-14(20(26)27-2)21(33)28-16-11-31(12-18(32)30-6-8-34-9-7-30)29-19(16)15-10-13(23)4-5-17(15)35-22(24)25/h3-5,10-11,22,27H,1,6-9,12,26H2,2H3,(H,28,33)/b20-14-.

What are the key properties of (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide?

(2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide has a molecular weight of 510.93 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]but-3-enamide is sourced from PubChem (CID 118533469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).