2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane

About 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane

2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane (PubChem CID 144640722) has the molecular formula C28H33F4N7O and a molecular weight of 559.61 g/mol. Its IUPAC name is 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane.

Molecular Properties

Compound Name	2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane
PubChem CID	144640722
Molecular Formula	C28H33F4N7O
Molecular Weight	559.61 g/mol
Exact Mass	559.27
IUPAC Name	2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane
SMILES	CC.[H]/N=C/c1cc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)c(F)c2)cnc1N
InChI	InChI=1S/C26H27F4N7O.C2H6/c27-22-10-16(19-9-18(12-31)25(32)35-13-19)2-4-23(22)34-14-24(38)36-20-3-1-17(21(11-20)26(28,29)30)15-37-7-5-33-6-8-37;1-2/h1-4,9-13,31,33-34H,5-8,14-15H2,(H2,32,35)(H,36,38);1-2H3/b31-12+;
InChIKey	ZUVIYQBNUGMUGG-GIXNIBTJSA-N
XLogP	4.97
TPSA	119.16 Å²
H-Bond Donors	5
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane?

The IUPAC name of 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane (CID 144640722) is 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane.

What is the SMILES notation for 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane?

The canonical SMILES for 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane is CC.[H]/N=C/c1cc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)c(F)c2)cnc1N.

What is the InChIKey of 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane?

The InChIKey is ZUVIYQBNUGMUGG-GIXNIBTJSA-N. The full InChI is InChI=1S/C26H27F4N7O.C2H6/c27-22-10-16(19-9-18(12-31)25(32)35-13-19)2-4-23(22)34-14-24(38)36-20-3-1-17(21(11-20)26(28,29)30)15-37-7-5-33-6-8-37;1-2/h1-4,9-13,31,33-34H,5-8,14-15H2,(H2,32,35)(H,36,38);1-2H3/b31-12+;.

What are the key properties of 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane?

2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane has a molecular weight of 559.61 g/mol, XLogP of 4.97, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-amino-5-methanimidoyl-3-pyridinyl)-2-fluoroanilino]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]acetamide;ethane is sourced from PubChem (CID 144640722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).