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

C36H38F3N5O4 — CID 123670441

IUPAC2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3Cn3cc(F)ccc3=O)cc2F)nn1
InChIInChI=1S/C36H38F3N5O4/c1-22(2)32-6-7-33(42-41-32)28-5-4-27(18-31(28)39)48-34-19-29(30(38)17-23(34)20-44-21-24(37)3-8-35(44)45)36(46)40-25-9-13-43(14-10-25)26-11-15-47-16-12-26/h3-8,17-19,21-22,25-26H,9-16,20H2,1-2H3,(H,40,46)
InChIKeyUFEVTYNOEPGBRR-UHFFFAOYSA-N
MW661.73 g/mol
LogP6.06
Rot. Bonds9

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

2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide (PubChem CID 123670441) has the molecular formula C36H38F3N5O4 and a molecular weight of 661.73 g/mol. Its IUPAC name is 2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
PubChem CID123670441
Molecular FormulaC36H38F3N5O4
Molecular Weight661.73 g/mol
Exact Mass661.29
IUPAC Name2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3Cn3cc(F)ccc3=O)cc2F)nn1
InChIInChI=1S/C36H38F3N5O4/c1-22(2)32-6-7-33(42-41-32)28-5-4-27(18-31(28)39)48-34-19-29(30(38)17-23(34)20-44-21-24(37)3-8-35(44)45)36(46)40-25-9-13-43(14-10-25)26-11-15-47-16-12-26/h3-8,17-19,21-22,25-26H,9-16,20H2,1-2H3,(H,40,46)
InChIKeyUFEVTYNOEPGBRR-UHFFFAOYSA-N
XLogP6.06
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?
The IUPAC name of 2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide (CID 123670441) is 2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?
The canonical SMILES for 2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide is CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)NC4CCN(C5CCOCC5)CC4)c(F)cc3Cn3cc(F)ccc3=O)cc2F)nn1.
What is the InChIKey of 2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?
The InChIKey is UFEVTYNOEPGBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N5O4/c1-22(2)32-6-7-33(42-41-32)28-5-4-27(18-31(28)39)48-34-19-29(30(38)17-23(34)20-44-21-24(37)3-8-35(44)45)36(46)40-25-9-13-43(14-10-25)26-11-15-47-16-12-26/h3-8,17-19,21-22,25-26H,9-16,20H2,1-2H3,(H,40,46).
What are the key properties of 2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide?
2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide has a molecular weight of 661.73 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]-5-[3-fluoro-4-(6-propan-2-ylpyridazin-3-yl)phenoxy]-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 123670441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).