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

C30H37FN4O2 — CID 11699046

IUPACN-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide
SMILESCC(C)COc1cc(F)cc(CNC(=O)Cc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cn2)c1
InChIInChI=1S/C30H37FN4O2/c1-22(2)21-37-29-15-24(14-27(31)16-29)18-33-30(36)17-28-9-8-26(19-32-28)25-6-4-23(5-7-25)20-35-12-10-34(3)11-13-35/h4-9,14-16,19,22H,10-13,17-18,20-21H2,1-3H3,(H,33,36)
InChIKeyFTZLYEANDXJKHE-UHFFFAOYSA-N
MW504.65 g/mol
LogP4.53
Rot. Bonds10

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

N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide (PubChem CID 11699046) has the molecular formula C30H37FN4O2 and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide
PubChem CID11699046
Molecular FormulaC30H37FN4O2
Molecular Weight504.65 g/mol
Exact Mass504.29
IUPAC NameN-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide
SMILESCC(C)COc1cc(F)cc(CNC(=O)Cc2ccc(-c3ccc(CN4CCN(C)CC4)cc3)cn2)c1
InChIInChI=1S/C30H37FN4O2/c1-22(2)21-37-29-15-24(14-27(31)16-29)18-33-30(36)17-28-9-8-26(19-32-28)25-6-4-23(5-7-25)20-35-12-10-34(3)11-13-35/h4-9,14-16,19,22H,10-13,17-18,20-21H2,1-3H3,(H,33,36)
InChIKeyFTZLYEANDXJKHE-UHFFFAOYSA-N
XLogP4.53
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
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)methyl]phenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide (CID 11699046) is N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]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)methyl]phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide is CC(C)COc1cc(F)cc(CNC(=O)Cc2ccc(-c3ccc(CN4CCN(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)methyl]phenyl]-2-pyridinyl]acetamide?
The InChIKey is FTZLYEANDXJKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O2/c1-22(2)21-37-29-15-24(14-27(31)16-29)18-33-30(36)17-28-9-8-26(19-32-28)25-6-4-23(5-7-25)20-35-12-10-34(3)11-13-35/h4-9,14-16,19,22H,10-13,17-18,20-21H2,1-3H3,(H,33,36).
What are the key properties of N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide?
N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]-2-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]acetamide has a molecular weight of 504.65 g/mol, XLogP of 4.53, 10 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)methyl]phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 11699046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).