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

C36H38F3N5O4 — CID 118454815

IUPAC2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)N[C@@H]4CCN(C5CCOCC5)C[C@@H]4F)c(F)cc3Cc3cc(F)c[nH]c3=O)cc2)nn1
InChIInChI=1S/C36H38F3N5O4/c1-21(2)31-7-8-32(43-42-31)22-3-5-27(6-4-22)48-34-18-28(29(38)17-23(34)15-24-16-25(37)19-40-35(24)45)36(46)41-33-9-12-44(20-30(33)39)26-10-13-47-14-11-26/h3-8,16-19,21,26,30,33H,9-15,20H2,1-2H3,(H,40,45)(H,41,46)/t30-,33+/m0/s1
InChIKeyUECLBIXIOLNMBE-BZKUTMRRSA-N
MW661.73 g/mol
LogP5.94
Rot. Bonds9

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

2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (PubChem CID 118454815) has the molecular formula C36H38F3N5O4 and a molecular weight of 661.73 g/mol. Its IUPAC name is 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
PubChem CID118454815
Molecular FormulaC36H38F3N5O4
Molecular Weight661.73 g/mol
Exact Mass661.29
IUPAC Name2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)N[C@@H]4CCN(C5CCOCC5)C[C@@H]4F)c(F)cc3Cc3cc(F)c[nH]c3=O)cc2)nn1
InChIInChI=1S/C36H38F3N5O4/c1-21(2)31-7-8-32(43-42-31)22-3-5-27(6-4-22)48-34-18-28(29(38)17-23(34)15-24-16-25(37)19-40-35(24)45)36(46)41-33-9-12-44(20-30(33)39)26-10-13-47-14-11-26/h3-8,16-19,21,26,30,33H,9-15,20H2,1-2H3,(H,40,45)(H,41,46)/t30-,33+/m0/s1
InChIKeyUECLBIXIOLNMBE-BZKUTMRRSA-N
XLogP5.94
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The IUPAC name of 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (CID 118454815) is 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-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-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The canonical SMILES for 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-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)N[C@@H]4CCN(C5CCOCC5)C[C@@H]4F)c(F)cc3Cc3cc(F)c[nH]c3=O)cc2)nn1.
What is the InChIKey of 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The InChIKey is UECLBIXIOLNMBE-BZKUTMRRSA-N. The full InChI is InChI=1S/C36H38F3N5O4/c1-21(2)31-7-8-32(43-42-31)22-3-5-27(6-4-22)48-34-18-28(29(38)17-23(34)15-24-16-25(37)19-40-35(24)45)36(46)41-33-9-12-44(20-30(33)39)26-10-13-47-14-11-26/h3-8,16-19,21,26,30,33H,9-15,20H2,1-2H3,(H,40,45)(H,41,46)/t30-,33+/m0/s1.
What are the key properties of 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide has a molecular weight of 661.73 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is sourced from PubChem (CID 118454815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).