2-[bis(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

C27H34ClF2N7O3 — CID 155472409

About 2-[bis(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

2-[bis(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 155472409) has the molecular formula C27H34ClF2N7O3 and a molecular weight of 578.06 g/mol. Its IUPAC name is 2-[bis(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: 2-[bis(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: 155472409
• Molecular Formula: C27H34ClF2N7O3
• Molecular Weight: 578.06 g/mol
• Exact Mass: 577.24
• IUPAC Name: 2-[bis(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=CC(C(=O)Nc1cn(CC(=O)N2CCC3(CC2)CN(C)C3)nc1-c1cc(Cl)ccc1OC(F)F)=C(NC)NC
• InChI: InChI=1S/C27H34ClF2N7O3/c1-5-18(24(31-2)32-3)25(39)33-20-13-37(14-22(38)36-10-8-27(9-11-36)15-35(4)16-27)34-23(20)19-12-17(28)6-7-21(19)40-26(29)30/h5-7,12-13,26,31-32H,1,8-11,14-16H2,2-4H3,(H,33,39)
• InChIKey: NJQWPBRKQPFLCV-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 103.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.06
LogP ≤ 5	3.13
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 2-[bis(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 2-[bis(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 155472409) is 2-[bis(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 2-[bis(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 2-[bis(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=CC(C(=O)Nc1cn(CC(=O)N2CCC3(CC2)CN(C)C3)nc1-c1cc(Cl)ccc1OC(F)F)=C(NC)NC.

What is the InChIKey of 2-[bis(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 NJQWPBRKQPFLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClF2N7O3/c1-5-18(24(31-2)32-3)25(39)33-20-13-37(14-22(38)36-10-8-27(9-11-36)15-35(4)16-27)34-23(20)19-12-17(28)6-7-21(19)40-26(29)30/h5-7,12-13,26,31-32H,1,8-11,14-16H2,2-4H3,(H,33,39).

What are the key properties of 2-[bis(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?

2-[bis(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 578.06 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(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 155472409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).