2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide

C28H33FN4O2 — CID 58190232

IUPAC2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)Cc2ccc(-c3ccc(OCCN4CCN(C)CC4)cc3F)nc2)c1
InChIInChI=1S/C28H33FN4O2/c1-21-4-3-5-22(16-21)20-31-28(34)17-23-6-9-27(30-19-23)25-8-7-24(18-26(25)29)35-15-14-33-12-10-32(2)11-13-33/h3-9,16,18-19H,10-15,17,20H2,1-2H3,(H,31,34)
InChIKeyKBJDLBZMFNOGDK-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.68
Rot. Bonds9

About 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide

2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 58190232) has the molecular formula C28H33FN4O2 and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide
PubChem CID58190232
Molecular FormulaC28H33FN4O2
Molecular Weight476.60 g/mol
Exact Mass476.26
IUPAC Name2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)Cc2ccc(-c3ccc(OCCN4CCN(C)CC4)cc3F)nc2)c1
InChIInChI=1S/C28H33FN4O2/c1-21-4-3-5-22(16-21)20-31-28(34)17-23-6-9-27(30-19-23)25-8-7-24(18-26(25)29)35-15-14-33-12-10-32(2)11-13-33/h3-9,16,18-19H,10-15,17,20H2,1-2H3,(H,31,34)
InChIKeyKBJDLBZMFNOGDK-UHFFFAOYSA-N
XLogP3.68
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide (CID 58190232) is 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide is Cc1cccc(CNC(=O)Cc2ccc(-c3ccc(OCCN4CCN(C)CC4)cc3F)nc2)c1.
What is the InChIKey of 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is KBJDLBZMFNOGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O2/c1-21-4-3-5-22(16-21)20-31-28(34)17-23-6-9-27(30-19-23)25-8-7-24(18-26(25)29)35-15-14-33-12-10-32(2)11-13-33/h3-9,16,18-19H,10-15,17,20H2,1-2H3,(H,31,34).
What are the key properties of 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide?
2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 476.60 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-pyridinyl]-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 58190232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).