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

C26H30FN5O2 — CID 58190185

IUPAC2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccn4)cc3)c(F)n2)CC1
InChIInChI=1S/C26H30FN5O2/c1-31-12-14-32(15-13-31)16-17-34-25-10-9-23(26(27)30-25)21-7-5-20(6-8-21)18-24(33)29-19-22-4-2-3-11-28-22/h2-11H,12-19H2,1H3,(H,29,33)
InChIKeyXTWQDTPVUSHRFQ-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.77
Rot. Bonds9

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

2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 58190185) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID58190185
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccn4)cc3)c(F)n2)CC1
InChIInChI=1S/C26H30FN5O2/c1-31-12-14-32(15-13-31)16-17-34-25-10-9-23(26(27)30-25)21-7-5-20(6-8-21)18-24(33)29-19-22-4-2-3-11-28-22/h2-11H,12-19H2,1H3,(H,29,33)
InChIKeyXTWQDTPVUSHRFQ-UHFFFAOYSA-N
XLogP2.77
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide (CID 58190185) is 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide is CN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccn4)cc3)c(F)n2)CC1.
What is the InChIKey of 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is XTWQDTPVUSHRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-31-12-14-32(15-13-31)16-17-34-25-10-9-23(26(27)30-25)21-7-5-20(6-8-21)18-24(33)29-19-22-4-2-3-11-28-22/h2-11H,12-19H2,1H3,(H,29,33).
What are the key properties of 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide?
2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 463.56 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 58190185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).