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

C23H29ClF2N8O3 — CID 118533879

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

(2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]but-3-enamide (PubChem CID 118533879) has the molecular formula C23H29ClF2N8O3 and a molecular weight of 538.99 g/mol. Its IUPAC name is (2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]but-3-enamide.

Molecular Properties

• Compound Name: (2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]but-3-enamide
• PubChem CID: 118533879
• Molecular Formula: C23H29ClF2N8O3
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.20
• IUPAC Name: (2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]but-3-enamide
• SMILES: C=C(N)/C(C(=O)Nc1cn(CC(=O)N2CC(N(C)C)C2)nc1-c1cc(Cl)ccc1OC(F)F)=C(\N)NC
• InChI: InChI=1S/C23H29ClF2N8O3/c1-12(27)19(21(28)29-2)22(36)30-16-10-34(11-18(35)33-8-14(9-33)32(3)4)31-20(16)15-7-13(24)5-6-17(15)37-23(25)26/h5-7,10,14,23,29H,1,8-9,11,27-28H2,2-4H3,(H,30,36)/b21-19-
• InChIKey: QVASGNVGZKCTPK-VZCXRCSSSA-N
• XLogP: 1.38
• TPSA: 143.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]but-3-enamide (CID 118533879) is (2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]but-3-enamide.

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

The canonical SMILES for (2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]but-3-enamide is C=C(N)/C(C(=O)Nc1cn(CC(=O)N2CC(N(C)C)C2)nc1-c1cc(Cl)ccc1OC(F)F)=C(\N)NC.

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

The InChIKey is QVASGNVGZKCTPK-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H29ClF2N8O3/c1-12(27)19(21(28)29-2)22(36)30-16-10-34(11-18(35)33-8-14(9-33)32(3)4)31-20(16)15-7-13(24)5-6-17(15)37-23(25)26/h5-7,10,14,23,29H,1,8-9,11,27-28H2,2-4H3,(H,30,36)/b21-19-.

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

(2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]but-3-enamide has a molecular weight of 538.99 g/mol, XLogP of 1.38, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[3-(dimethylamino)azetidin-1-yl]-2-oxoethyl]pyrazol-4-yl]but-3-enamide is sourced from PubChem (CID 118533879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).