2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide

C36H40FN5O4 — CID 123494806

IUPAC2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3Cn3ccccc3=O)cc2)nn1
InChIInChI=1S/C36H40FN5O4/c1-24(2)32-10-11-33(40-39-32)25-6-8-29(9-7-25)46-34-22-30(31(37)21-26(34)23-42-16-4-3-5-35(42)43)36(44)38-27-12-17-41(18-13-27)28-14-19-45-20-15-28/h3-11,16,21-22,24,27-28H,12-15,17-20,23H2,1-2H3,(H,38,44)
InChIKeyPCPNSALKISZESY-UHFFFAOYSA-N
MW625.75 g/mol
LogP5.78
Rot. Bonds9

About 2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide

2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (PubChem CID 123494806) has the molecular formula C36H40FN5O4 and a molecular weight of 625.75 g/mol. Its IUPAC name is 2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
PubChem CID123494806
Molecular FormulaC36H40FN5O4
Molecular Weight625.75 g/mol
Exact Mass625.31
IUPAC Name2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3Cn3ccccc3=O)cc2)nn1
InChIInChI=1S/C36H40FN5O4/c1-24(2)32-10-11-33(40-39-32)25-6-8-29(9-7-25)46-34-22-30(31(37)21-26(34)23-42-16-4-3-5-35(42)43)36(44)38-27-12-17-41(18-13-27)28-14-19-45-20-15-28/h3-11,16,21-22,24,27-28H,12-15,17-20,23H2,1-2H3,(H,38,44)
InChIKeyPCPNSALKISZESY-UHFFFAOYSA-N
XLogP5.78
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The IUPAC name of 2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (CID 123494806) is 2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.
What is the SMILES notation for 2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The canonical SMILES for 2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3Cn3ccccc3=O)cc2)nn1.
What is the InChIKey of 2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The InChIKey is PCPNSALKISZESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O4/c1-24(2)32-10-11-33(40-39-32)25-6-8-29(9-7-25)46-34-22-30(31(37)21-26(34)23-42-16-4-3-5-35(42)43)36(44)38-27-12-17-41(18-13-27)28-14-19-45-20-15-28/h3-11,16,21-22,24,27-28H,12-15,17-20,23H2,1-2H3,(H,38,44).
What are the key properties of 2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide has a molecular weight of 625.75 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is sourced from PubChem (CID 123494806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).