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

IUPAC4-[[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
SMILESC=C(O)CNC(=O)c1cnccc1Nc1cc(-c2cc(C)ccc2F)nc(N)c1C(=C)C.CC.CC
InChIInChI=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
InChIKeyXJRZZFNKCPSKQI-UHFFFAOYSA-N
MW493.63 g/mol
LogP6.80
Rot. Bonds7

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 Name4-[[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 CID144881477
Molecular FormulaC28H36FN5O2
Molecular Weight493.63 g/mol
Exact Mass493.29
IUPAC Name4-[[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
SMILESC=C(O)CNC(=O)c1cnccc1Nc1cc(-c2cc(C)ccc2F)nc(N)c1C(=C)C.CC.CC
InChIInChI=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
InChIKeyXJRZZFNKCPSKQI-UHFFFAOYSA-N
XLogP6.80
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).