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

C36H40FN5O4 — CID 118465557

IUPAC2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3Cc3ccc[nH]c3=O)cc2)nn1
InChIInChI=1S/C36H40FN5O4/c1-23(2)32-9-10-33(41-40-32)24-5-7-29(8-6-24)46-34-22-30(31(37)21-26(34)20-25-4-3-15-38-35(25)43)36(44)39-27-11-16-42(17-12-27)28-13-18-45-19-14-28/h3-10,15,21-23,27-28H,11-14,16-20H2,1-2H3,(H,38,43)(H,39,44)
InChIKeyRTCZVNDYHJGJAU-UHFFFAOYSA-N
MW625.75 g/mol
LogP5.85
Rot. Bonds9

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

2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (PubChem CID 118465557) 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-1H-pyridin-3-yl)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-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
PubChem CID118465557
Molecular FormulaC36H40FN5O4
Molecular Weight625.75 g/mol
Exact Mass625.31
IUPAC Name2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3Cc3ccc[nH]c3=O)cc2)nn1
InChIInChI=1S/C36H40FN5O4/c1-23(2)32-9-10-33(41-40-32)24-5-7-29(8-6-24)46-34-22-30(31(37)21-26(34)20-25-4-3-15-38-35(25)43)36(44)39-27-11-16-42(17-12-27)28-13-18-45-19-14-28/h3-10,15,21-23,27-28H,11-14,16-20H2,1-2H3,(H,38,43)(H,39,44)
InChIKeyRTCZVNDYHJGJAU-UHFFFAOYSA-N
XLogP5.85
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-1H-pyridin-3-yl)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-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (CID 118465557) is 2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1H-pyridin-3-yl)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-1H-pyridin-3-yl)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-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3Cc3ccc[nH]c3=O)cc2)nn1.
What is the InChIKey of 2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The InChIKey is RTCZVNDYHJGJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O4/c1-23(2)32-9-10-33(41-40-32)24-5-7-29(8-6-24)46-34-22-30(31(37)21-26(34)20-25-4-3-15-38-35(25)43)36(44)39-27-11-16-42(17-12-27)28-13-18-45-19-14-28/h3-10,15,21-23,27-28H,11-14,16-20H2,1-2H3,(H,38,43)(H,39,44).
What are the key properties of 2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
2-fluoro-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[(2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide has a molecular weight of 625.75 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is sourced from PubChem (CID 118465557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).