N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide

C29H35FN4O2 — CID 11511507

IUPACN-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide
SMILESCC(C)COc1cc(F)cc(CNC(=O)Cc2ccc(-c3ccc(N4CCN(C)CC4)cc3)cn2)c1
InChIInChI=1S/C29H35FN4O2/c1-21(2)20-36-28-15-22(14-25(30)16-28)18-32-29(35)17-26-7-4-24(19-31-26)23-5-8-27(9-6-23)34-12-10-33(3)11-13-34/h4-9,14-16,19,21H,10-13,17-18,20H2,1-3H3,(H,32,35)
InChIKeyVMEWHGHRMSDLOT-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.53
Rot. Bonds9

About N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide

N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide (PubChem CID 11511507) has the molecular formula C29H35FN4O2 and a molecular weight of 490.62 g/mol. Its IUPAC name is N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide
PubChem CID11511507
Molecular FormulaC29H35FN4O2
Molecular Weight490.62 g/mol
Exact Mass490.27
IUPAC NameN-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide
SMILESCC(C)COc1cc(F)cc(CNC(=O)Cc2ccc(-c3ccc(N4CCN(C)CC4)cc3)cn2)c1
InChIInChI=1S/C29H35FN4O2/c1-21(2)20-36-28-15-22(14-25(30)16-28)18-32-29(35)17-26-7-4-24(19-31-26)23-5-8-27(9-6-23)34-12-10-33(3)11-13-34/h4-9,14-16,19,21H,10-13,17-18,20H2,1-3H3,(H,32,35)
InChIKeyVMEWHGHRMSDLOT-UHFFFAOYSA-N
XLogP4.53
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide (CID 11511507) is N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide is CC(C)COc1cc(F)cc(CNC(=O)Cc2ccc(-c3ccc(N4CCN(C)CC4)cc3)cn2)c1.
What is the InChIKey of N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide?
The InChIKey is VMEWHGHRMSDLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN4O2/c1-21(2)20-36-28-15-22(14-25(30)16-28)18-32-29(35)17-26-7-4-24(19-31-26)23-5-8-27(9-6-23)34-12-10-33(3)11-13-34/h4-9,14-16,19,21H,10-13,17-18,20H2,1-3H3,(H,32,35).
What are the key properties of N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide?
N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide has a molecular weight of 490.62 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 11511507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).