4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane

C28H36FN5O2 — CID 144881477

About 4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane

4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane (PubChem CID 144881477) has the molecular formula C28H36FN5O2 and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane
• PubChem CID: 144881477
• Molecular Formula: C28H36FN5O2
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.29
• IUPAC Name: 4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane
• SMILES: C=C(O)CNC(=O)c1cnccc1Nc1cc(-c2cc(C)ccc2F)nc(N)c1C(=C)C.CC.CC
• InChI: InChI=1S/C24H24FN5O2.2C2H6/c1-13(2)22-21(10-20(30-23(22)26)16-9-14(3)5-6-18(16)25)29-19-7-8-27-12-17(19)24(32)28-11-15(4)31;2*1-2/h5-10,12,31H,1,4,11H2,2-3H3,(H,28,32)(H3,26,27,29,30);2*1-2H3
• InChIKey: XJRZZFNKCPSKQI-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 113.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane?

The IUPAC name of 4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane (CID 144881477) is 4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane.

What is the SMILES notation for 4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane?

The canonical SMILES for 4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane is C=C(O)CNC(=O)c1cnccc1Nc1cc(-c2cc(C)ccc2F)nc(N)c1C(=C)C.CC.CC.

What is the InChIKey of 4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane?

The InChIKey is XJRZZFNKCPSKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2.2C2H6/c1-13(2)22-21(10-20(30-23(22)26)16-9-14(3)5-6-18(16)25)29-19-7-8-27-12-17(19)24(32)28-11-15(4)31;2*1-2/h5-10,12,31H,1,4,11H2,2-3H3,(H,28,32)(H3,26,27,29,30);2*1-2H3.

What are the key properties of 4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane?

4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane has a molecular weight of 493.63 g/mol, XLogP of 6.80, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-6-(2-fluoro-5-methylphenyl)-3-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyprop-2-enyl)pyridine-3-carboxamide;ethane is sourced from PubChem (CID 144881477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).