N-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide

C22H21FN4O2 — CID 70979501

IUPACN-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide
SMILESC/C=C(\c1ccc(NC(=O)c2cncc(F)c2C)nc1)c1ccc(OCC)nc1
InChIInChI=1S/C22H21FN4O2/c1-4-17(16-7-9-21(26-11-16)29-5-2)15-6-8-20(25-10-15)27-22(28)18-12-24-13-19(23)14(18)3/h4,6-13H,5H2,1-3H3,(H,25,27,28)/b17-4+
InChIKeyYZGJVFDELAEZDX-HAVNEIBRSA-N
MW392.43 g/mol
LogP4.42
Rot. Bonds6

About N-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide

N-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide (PubChem CID 70979501) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide
PubChem CID70979501
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC NameN-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide
SMILESC/C=C(\c1ccc(NC(=O)c2cncc(F)c2C)nc1)c1ccc(OCC)nc1
InChIInChI=1S/C22H21FN4O2/c1-4-17(16-7-9-21(26-11-16)29-5-2)15-6-8-20(25-10-15)27-22(28)18-12-24-13-19(23)14(18)3/h4,6-13H,5H2,1-3H3,(H,25,27,28)/b17-4+
InChIKeyYZGJVFDELAEZDX-HAVNEIBRSA-N
XLogP4.42
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide (CID 70979501) is N-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide is C/C=C(\c1ccc(NC(=O)c2cncc(F)c2C)nc1)c1ccc(OCC)nc1.
What is the InChIKey of N-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide?
The InChIKey is YZGJVFDELAEZDX-HAVNEIBRSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-4-17(16-7-9-21(26-11-16)29-5-2)15-6-8-20(25-10-15)27-22(28)18-12-24-13-19(23)14(18)3/h4,6-13H,5H2,1-3H3,(H,25,27,28)/b17-4+.
What are the key properties of N-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide?
N-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-1-(6-ethoxy-3-pyridinyl)prop-1-enyl]-2-pyridinyl]-5-fluoro-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 70979501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).