ethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide

C26H30FN3O2 — CID 169200051

IUPACethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide
SMILESCC.CC/C(=C(\OC)C(=O)Nc1ccc(C)c(Nc2ccccn2)c1)c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O2.C2H6/c1-4-20(17-9-11-18(25)12-10-17)23(30-3)24(29)27-19-13-8-16(2)21(15-19)28-22-7-5-6-14-26-22;1-2/h5-15H,4H2,1-3H3,(H,26,28)(H,27,29);1-2H3/b23-20+;
InChIKeyRLIOZVGBAJZIFE-NMSJBYGBSA-N
MW435.54 g/mol
LogP6.71
Rot. Bonds7

About ethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide

ethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide (PubChem CID 169200051) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is ethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide.

Molecular Properties

Compound Nameethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide
PubChem CID169200051
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Nameethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide
SMILESCC.CC/C(=C(\OC)C(=O)Nc1ccc(C)c(Nc2ccccn2)c1)c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O2.C2H6/c1-4-20(17-9-11-18(25)12-10-17)23(30-3)24(29)27-19-13-8-16(2)21(15-19)28-22-7-5-6-14-26-22;1-2/h5-15H,4H2,1-3H3,(H,26,28)(H,27,29);1-2H3/b23-20+;
InChIKeyRLIOZVGBAJZIFE-NMSJBYGBSA-N
XLogP6.71
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide?
The IUPAC name of ethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide (CID 169200051) is ethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide.
What is the SMILES notation for ethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide?
The canonical SMILES for ethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide is CC.CC/C(=C(\OC)C(=O)Nc1ccc(C)c(Nc2ccccn2)c1)c1ccc(F)cc1.
What is the InChIKey of ethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide?
The InChIKey is RLIOZVGBAJZIFE-NMSJBYGBSA-N. The full InChI is InChI=1S/C24H24FN3O2.C2H6/c1-4-20(17-9-11-18(25)12-10-17)23(30-3)24(29)27-19-13-8-16(2)21(15-19)28-22-7-5-6-14-26-22;1-2/h5-15H,4H2,1-3H3,(H,26,28)(H,27,29);1-2H3/b23-20+;.
What are the key properties of ethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide?
ethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide has a molecular weight of 435.54 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-(4-fluorophenyl)-2-methoxy-N-[4-methyl-3-(pyridin-2-ylamino)phenyl]pent-2-enamide is sourced from PubChem (CID 169200051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).