(2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide

C26H32ClF2N7O3 — CID 118533703

About (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide

(2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide (PubChem CID 118533703) has the molecular formula C26H32ClF2N7O3 and a molecular weight of 564.04 g/mol. Its IUPAC name is (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide
• PubChem CID: 118533703
• Molecular Formula: C26H32ClF2N7O3
• Molecular Weight: 564.04 g/mol
• Exact Mass: 563.22
• IUPAC Name: (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide
• SMILES: C=C/C(C(=O)Nc1cn(CC(=O)N2CCC3(CC2)CN(C)C3)nc1-c1cc(Cl)ccc1OC(F)F)=C(\N)NC
• InChI: InChI=1S/C26H32ClF2N7O3/c1-4-17(23(30)31-2)24(38)32-19-12-36(13-21(37)35-9-7-26(8-10-35)14-34(3)15-26)33-22(19)18-11-16(27)5-6-20(18)39-25(28)29/h4-6,11-12,25,31H,1,7-10,13-15,30H2,2-3H3,(H,32,38)/b23-17-
• InChIKey: RIHFUWVWTVYJBG-QJOMJCCJSA-N
• XLogP: 2.87
• TPSA: 117.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.04
LogP ≤ 5	2.87
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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide (CID 118533703) is (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide is C=C/C(C(=O)Nc1cn(CC(=O)N2CCC3(CC2)CN(C)C3)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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide?

The InChIKey is RIHFUWVWTVYJBG-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H32ClF2N7O3/c1-4-17(23(30)31-2)24(38)32-19-12-36(13-21(37)35-9-7-26(8-10-35)14-34(3)15-26)33-22(19)18-11-16(27)5-6-20(18)39-25(28)29/h4-6,11-12,25,31H,1,7-10,13-15,30H2,2-3H3,(H,32,38)/b23-17-.

What are the key properties of (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide?

(2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide has a molecular weight of 564.04 g/mol, XLogP of 2.87, 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-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide is sourced from PubChem (CID 118533703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).