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

C25H33FN4O3 — CID 59529193

IUPAC2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCN1CCN(CCOc2cc(F)c(-c3ccc(CC(=O)NCC4CCCO4)cc3)cn2)CC1
InChIInChI=1S/C25H33FN4O3/c1-29-8-10-30(11-9-29)12-14-33-25-16-23(26)22(18-28-25)20-6-4-19(5-7-20)15-24(31)27-17-21-3-2-13-32-21/h4-7,16,18,21H,2-3,8-15,17H2,1H3,(H,27,31)
InChIKeyCIDYZUAOWQRGPY-UHFFFAOYSA-N
MW456.56 g/mol
LogP2.35
Rot. Bonds9

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

2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 59529193) has the molecular formula C25H33FN4O3 and a molecular weight of 456.56 g/mol. Its IUPAC name is 2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID59529193
Molecular FormulaC25H33FN4O3
Molecular Weight456.56 g/mol
Exact Mass456.25
IUPAC Name2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCN1CCN(CCOc2cc(F)c(-c3ccc(CC(=O)NCC4CCCO4)cc3)cn2)CC1
InChIInChI=1S/C25H33FN4O3/c1-29-8-10-30(11-9-29)12-14-33-25-16-23(26)22(18-28-25)20-6-4-19(5-7-20)15-24(31)27-17-21-3-2-13-32-21/h4-7,16,18,21H,2-3,8-15,17H2,1H3,(H,27,31)
InChIKeyCIDYZUAOWQRGPY-UHFFFAOYSA-N
XLogP2.35
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide (CID 59529193) is 2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide is CN1CCN(CCOc2cc(F)c(-c3ccc(CC(=O)NCC4CCCO4)cc3)cn2)CC1.
What is the InChIKey of 2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is CIDYZUAOWQRGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3/c1-29-8-10-30(11-9-29)12-14-33-25-16-23(26)22(18-28-25)20-6-4-19(5-7-20)15-24(31)27-17-21-3-2-13-32-21/h4-7,16,18,21H,2-3,8-15,17H2,1H3,(H,27,31).
What are the key properties of 2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 456.56 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 59529193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).