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

C34H42FN5O4 — CID 118465302

IUPAC2-fluoro-N-[1-(3-hydroxypropyl)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)NC4CCN(CCCO)CC4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C34H42FN5O4/c1-22(2)30-9-10-31(38-37-30)24-5-7-27(8-6-24)44-32-19-28(29(35)18-25(32)21-40-20-23(3)17-33(40)42)34(43)36-26-11-14-39(15-12-26)13-4-16-41/h5-10,18-19,22-23,26,41H,4,11-17,20-21H2,1-3H3,(H,36,43)/t23-/m0/s1
InChIKeyRDTFEZVJJXDGFJ-QHCPKHFHSA-N
MW603.74 g/mol
LogP5.14
Rot. Bonds11

About 2-fluoro-N-[1-(3-hydroxypropyl)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-[1-(3-hydroxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (PubChem CID 118465302) has the molecular formula C34H42FN5O4 and a molecular weight of 603.74 g/mol. Its IUPAC name is 2-fluoro-N-[1-(3-hydroxypropyl)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-[1-(3-hydroxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide
PubChem CID118465302
Molecular FormulaC34H42FN5O4
Molecular Weight603.74 g/mol
Exact Mass603.32
IUPAC Name2-fluoro-N-[1-(3-hydroxypropyl)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)NC4CCN(CCCO)CC4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1
InChIInChI=1S/C34H42FN5O4/c1-22(2)30-9-10-31(38-37-30)24-5-7-27(8-6-24)44-32-19-28(29(35)18-25(32)21-40-20-23(3)17-33(40)42)34(43)36-26-11-14-39(15-12-26)13-4-16-41/h5-10,18-19,22-23,26,41H,4,11-17,20-21H2,1-3H3,(H,36,43)/t23-/m0/s1
InChIKeyRDTFEZVJJXDGFJ-QHCPKHFHSA-N
XLogP5.14
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 55.14
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-(3-hydroxypropyl)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-[1-(3-hydroxypropyl)piperidin-4-yl]-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzamide (CID 118465302) is 2-fluoro-N-[1-(3-hydroxypropyl)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-[1-(3-hydroxypropyl)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-[1-(3-hydroxypropyl)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)NC4CCN(CCCO)CC4)c(F)cc3CN3C[C@@H](C)CC3=O)cc2)nn1.
What is the InChIKey of 2-fluoro-N-[1-(3-hydroxypropyl)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 RDTFEZVJJXDGFJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H42FN5O4/c1-22(2)30-9-10-31(38-37-30)24-5-7-27(8-6-24)44-32-19-28(29(35)18-25(32)21-40-20-23(3)17-33(40)42)34(43)36-26-11-14-39(15-12-26)13-4-16-41/h5-10,18-19,22-23,26,41H,4,11-17,20-21H2,1-3H3,(H,36,43)/t23-/m0/s1.
What are the key properties of 2-fluoro-N-[1-(3-hydroxypropyl)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-[1-(3-hydroxypropyl)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 603.74 g/mol, XLogP of 5.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(3-hydroxypropyl)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 118465302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).