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

C36H43F2N5O4 — CID 146168823

IUPAC2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-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)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C36H43F2N5O4/c1-22(2)31-8-9-32(41-40-31)24-4-6-27(7-5-24)47-34-18-28(29(37)17-25(34)20-43-19-23(3)16-35(43)44)36(45)39-33-10-13-42(21-30(33)38)26-11-14-46-15-12-26/h4-9,17-18,22-23,26,30,33H,10-16,19-21H2,1-3H3,(H,39,45)/t23-,30-,33+/m0/s1
InChIKeyVGRUZLDGKYBNQJ-VSRYEHAPSA-N
MW647.77 g/mol
LogP5.89
Rot. Bonds9

About 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-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-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (PubChem CID 146168823) has the molecular formula C36H43F2N5O4 and a molecular weight of 647.77 g/mol. Its IUPAC name is 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-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-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
PubChem CID146168823
Molecular FormulaC36H43F2N5O4
Molecular Weight647.77 g/mol
Exact Mass647.33
IUPAC Name2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-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)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C36H43F2N5O4/c1-22(2)31-8-9-32(41-40-31)24-4-6-27(7-5-24)47-34-18-28(29(37)17-25(34)20-43-19-23(3)16-35(43)44)36(45)39-33-10-13-42(21-30(33)38)26-11-14-46-15-12-26/h4-9,17-18,22-23,26,30,33H,10-16,19-21H2,1-3H3,(H,39,45)/t23-,30-,33+/m0/s1
InChIKeyVGRUZLDGKYBNQJ-VSRYEHAPSA-N
XLogP5.89
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
CID 91972003
US11572374, Example 20-72
CID 150123270
4-fluoro-N-[1-[4-(6-methoxypyridazin-3-yl)benzoyl]pyrrolidin-3-yl]benzamide
CID 134801461
N-[1-[2-(6-methoxypyridazin-3-yl)benzoyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide
CID 134801922
4-fluoro-N-[1-[4-(6-methoxypyridazin-3-yl)benzoyl]piperidin-4-yl]benzamide
CID 134802047
2-fluoro-N-[1-[4-(6-methoxypyridazin-3-yl)benzoyl]pyrrolidin-3-yl]benzamide
CID 134802959
N-[[(2R,4S,5R)-5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 25388896
N-[[(2R,4S,5R)-5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 40779269
3-methoxy-N-[1-[4-(6-methoxypyridazin-3-yl)benzoyl]pyrrolidin-3-yl]benzamide
CID 134801263
4-methoxy-N-[1-[2-(6-methoxypyridazin-3-yl)benzoyl]piperidin-4-yl]benzamide
CID 134801976
2-methoxy-N-[1-[2-(6-methoxypyridazin-3-yl)benzoyl]piperidin-4-yl]benzamide
CID 134802874
2-(4-fluorophenyl)-N-[1-[4-(6-methoxypyridazin-3-yl)benzoyl]pyrrolidin-3-yl]acetamide
CID 178420128

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-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-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (CID 146168823) is 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-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-[[(4S)-4-methyl-2-oxopyrrolidin-1-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-[[(4S)-4-methyl-2-oxopyrrolidin-1-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)cc3CN3C[C@@H](C)CC3=O)cc2)nn1.
What is the InChIKey of 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide?
The InChIKey is VGRUZLDGKYBNQJ-VSRYEHAPSA-N. The full InChI is InChI=1S/C36H43F2N5O4/c1-22(2)31-8-9-32(41-40-31)24-4-6-27(7-5-24)47-34-18-28(29(37)17-25(34)20-43-19-23(3)16-35(43)44)36(45)39-33-10-13-42(21-30(33)38)26-11-14-46-15-12-26/h4-9,17-18,22-23,26,30,33H,10-16,19-21H2,1-3H3,(H,39,45)/t23-,30-,33+/m0/s1.
What are the key properties of 2-fluoro-N-[(3S,4R)-3-fluoro-1-(oxan-4-yl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-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-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide has a molecular weight of 647.77 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 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-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide is sourced from PubChem (CID 146168823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).