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

C36H38F3N5O4 — CID 144948194

IUPAC2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1-pyridinyl)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)cc3Cn3cc(F)ccc3=O)cc2)nn1
InChIInChI=1S/C36H38F3N5O4/c1-22(2)31-8-9-32(42-41-31)23-3-6-27(7-4-23)48-34-18-28(29(38)17-24(34)19-44-20-25(37)5-10-35(44)45)36(46)40-33-11-14-43(21-30(33)39)26-12-15-47-16-13-26/h3-10,17-18,20,22,26,30,33H,11-16,19,21H2,1-2H3,(H,40,46)/t30-,33+/m0/s1
InChIKeyMSHIEFVEGJSWFY-BZKUTMRRSA-N
MW661.73 g/mol
LogP5.87
Rot. Bonds9

About 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1-pyridinyl)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-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (PubChem CID 144948194) 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-1-pyridinyl)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-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
PubChem CID144948194
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-1-pyridinyl)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)cc3Cn3cc(F)ccc3=O)cc2)nn1
InChIInChI=1S/C36H38F3N5O4/c1-22(2)31-8-9-32(42-41-31)23-3-6-27(7-4-23)48-34-18-28(29(38)17-24(34)19-44-20-25(37)5-10-35(44)45)36(46)40-33-11-14-43(21-30(33)39)26-12-15-47-16-13-26/h3-10,17-18,20,22,26,30,33H,11-16,19,21H2,1-2H3,(H,40,46)/t30-,33+/m0/s1
InChIKeyMSHIEFVEGJSWFY-BZKUTMRRSA-N
XLogP5.87
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 ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-1-pyridinyl)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-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (CID 144948194) is 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[(5-fluoro-2-oxo-1-pyridinyl)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-1-pyridinyl)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-1-pyridinyl)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)cc3Cn3cc(F)ccc3=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-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The InChIKey is MSHIEFVEGJSWFY-BZKUTMRRSA-N. The full InChI is InChI=1S/C36H38F3N5O4/c1-22(2)31-8-9-32(42-41-31)23-3-6-27(7-4-23)48-34-18-28(29(38)17-24(34)19-44-20-25(37)5-10-35(44)45)36(46)40-33-11-14-43(21-30(33)39)26-12-15-47-16-13-26/h3-10,17-18,20,22,26,30,33H,11-16,19,21H2,1-2H3,(H,40,46)/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-1-pyridinyl)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-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide has a molecular weight of 661.73 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-1-pyridinyl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is sourced from PubChem (CID 144948194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).