4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C25H26F3N7O2 — CID 144510161

About 4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 144510161) has the molecular formula C25H26F3N7O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 144510161
• Molecular Formula: C25H26F3N7O2
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.21
• IUPAC Name: 4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: C=N/C(=C1/C(N)=NC=CN1CC1CN(C)CCO1)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1
• InChI: InChI=1S/C25H26F3N7O2/c1-30-21(22-23(29)32-9-10-35(22)15-19-14-34(2)11-12-37-19)16-3-5-17(6-4-16)24(36)33-20-13-18(7-8-31-20)25(26,27)28/h3-10,13,19H,1,11-12,14-15H2,2H3,(H2,29,32)(H,31,33,36)/b22-21-
• InChIKey: MOJDWLYONREYOH-DQRAZIAOSA-N
• XLogP: 3.20
• TPSA: 108.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 144510161) is 4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=N/C(=C1/C(N)=NC=CN1CC1CN(C)CCO1)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1.

What is the InChIKey of 4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is MOJDWLYONREYOH-DQRAZIAOSA-N. The full InChI is InChI=1S/C25H26F3N7O2/c1-30-21(22-23(29)32-9-10-35(22)15-19-14-34(2)11-12-37-19)16-3-5-17(6-4-16)24(36)33-20-13-18(7-8-31-20)25(26,27)28/h3-10,13,19H,1,11-12,14-15H2,2H3,(H2,29,32)(H,31,33,36)/b22-21-.

What are the key properties of 4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 513.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 144510161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).