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

C30H36ClF2N7O3 — CID 118533462

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

(2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-phenylmethoxyethyl)piperidin-4-yl]pyrazol-4-yl]but-3-enamide (PubChem CID 118533462) has the molecular formula C30H36ClF2N7O3 and a molecular weight of 616.11 g/mol. Its IUPAC name is (2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-phenylmethoxyethyl)piperidin-4-yl]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-[1-(2-phenylmethoxyethyl)piperidin-4-yl]pyrazol-4-yl]but-3-enamide
• PubChem CID: 118533462
• Molecular Formula: C30H36ClF2N7O3
• Molecular Weight: 616.11 g/mol
• Exact Mass: 615.25
• IUPAC Name: (2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-phenylmethoxyethyl)piperidin-4-yl]pyrazol-4-yl]but-3-enamide
• SMILES: C=C(N)/C(C(=O)Nc1cn(C2CCN(CCOCc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)=C(\N)NC
• InChI: InChI=1S/C30H36ClF2N7O3/c1-19(34)26(28(35)36-2)29(41)37-24-17-40(38-27(24)23-16-21(31)8-9-25(23)43-30(32)33)22-10-12-39(13-11-22)14-15-42-18-20-6-4-3-5-7-20/h3-9,16-17,22,30,36H,1,10-15,18,34-35H2,2H3,(H,37,41)/b28-26-
• InChIKey: VHUDHNGWVLGSPR-SGEDCAFJSA-N
• XLogP: 4.46
• TPSA: 132.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.11
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1-(2-phenylmethoxyethyl)piperidin-4-yl]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-[1-(2-phenylmethoxyethyl)piperidin-4-yl]pyrazol-4-yl]but-3-enamide (CID 118533462) is (2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-phenylmethoxyethyl)piperidin-4-yl]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-[1-(2-phenylmethoxyethyl)piperidin-4-yl]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-[1-(2-phenylmethoxyethyl)piperidin-4-yl]pyrazol-4-yl]but-3-enamide is C=C(N)/C(C(=O)Nc1cn(C2CCN(CCOCc3ccccc3)CC2)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-[1-(2-phenylmethoxyethyl)piperidin-4-yl]pyrazol-4-yl]but-3-enamide?

The InChIKey is VHUDHNGWVLGSPR-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H36ClF2N7O3/c1-19(34)26(28(35)36-2)29(41)37-24-17-40(38-27(24)23-16-21(31)8-9-25(23)43-30(32)33)22-10-12-39(13-11-22)14-15-42-18-20-6-4-3-5-7-20/h3-9,16-17,22,30,36H,1,10-15,18,34-35H2,2H3,(H,37,41)/b28-26-.

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

(2Z)-3-amino-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-phenylmethoxyethyl)piperidin-4-yl]pyrazol-4-yl]but-3-enamide has a molecular weight of 616.11 g/mol, XLogP of 4.46, 13 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-[1-(2-phenylmethoxyethyl)piperidin-4-yl]pyrazol-4-yl]but-3-enamide is sourced from PubChem (CID 118533462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).