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

C24H30ClF2N7O3 — CID 118533715

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

(2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide (PubChem CID 118533715) has the molecular formula C24H30ClF2N7O3 and a molecular weight of 538.00 g/mol. Its IUPAC name is (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methyl-1,4-diazepan-1-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-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide
• PubChem CID: 118533715
• Molecular Formula: C24H30ClF2N7O3
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.21
• IUPAC Name: (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide
• SMILES: C=C/C(C(=O)Nc1cn(CC(=O)N2CCCN(C)CC2)nc1-c1cc(Cl)ccc1OC(F)F)=C(\N)NC
• InChI: InChI=1S/C24H30ClF2N7O3/c1-4-16(22(28)29-2)23(36)30-18-13-34(14-20(35)33-9-5-8-32(3)10-11-33)31-21(18)17-12-15(25)6-7-19(17)37-24(26)27/h4,6-7,12-13,24,29H,1,5,8-11,14,28H2,2-3H3,(H,30,36)/b22-16-
• InChIKey: YULRKYQQSMXBDC-JWGURIENSA-N
• XLogP: 2.48
• TPSA: 117.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	2.48
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-(4-methyl-1,4-diazepan-1-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-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide (CID 118533715) is (2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methyl-1,4-diazepan-1-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-(4-methyl-1,4-diazepan-1-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-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide is C=C/C(C(=O)Nc1cn(CC(=O)N2CCCN(C)CC2)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-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide?

The InChIKey is YULRKYQQSMXBDC-JWGURIENSA-N. The full InChI is InChI=1S/C24H30ClF2N7O3/c1-4-16(22(28)29-2)23(36)30-18-13-34(14-20(35)33-9-5-8-32(3)10-11-33)31-21(18)17-12-15(25)6-7-19(17)37-24(26)27/h4,6-7,12-13,24,29H,1,5,8-11,14,28H2,2-3H3,(H,30,36)/b22-16-.

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

(2Z)-2-[amino(methylamino)methylidene]-N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide has a molecular weight of 538.00 g/mol, XLogP of 2.48, 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-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]pyrazol-4-yl]but-3-enamide is sourced from PubChem (CID 118533715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).