2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide

C27H31FN4O2 — CID 59000613

IUPAC2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cccc(F)c3)nc2N2CCN(C)CC2)cc1
InChIInChI=1S/C27H31FN4O2/c1-3-34-24-10-7-21(8-11-24)25-12-9-23(30-27(25)32-15-13-31(2)14-16-32)18-26(33)29-19-20-5-4-6-22(28)17-20/h4-12,17H,3,13-16,18-19H2,1-2H3,(H,29,33)
InChIKeyJQWDFWWBGZCONY-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.90
Rot. Bonds8

About 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide

2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 59000613) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID59000613
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cccc(F)c3)nc2N2CCN(C)CC2)cc1
InChIInChI=1S/C27H31FN4O2/c1-3-34-24-10-7-21(8-11-24)25-12-9-23(30-27(25)32-15-13-31(2)14-16-32)18-26(33)29-19-20-5-4-6-22(28)17-20/h4-12,17H,3,13-16,18-19H2,1-2H3,(H,29,33)
InChIKeyJQWDFWWBGZCONY-UHFFFAOYSA-N
XLogP3.90
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tirbanibulin
CID 23635314
N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide
CID 23647886
N-{2-[(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide
CID 23647893
2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide
CID 155925939
(2-{4-[2-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl}-cyclopropyl)acetic acid
CID 10132697
(S)-3-(3-Fluoro-4-methoxy-phenyl)-3-{2-oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-imidazolidin-1-yl}-propionic acid
CID 11134241
(2-{3-Fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylamino)propoxy]-phenyl}cyclopropyl)acetic acid
CID 44423882
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6914628
rac-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 16043268
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,4-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647879
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(4-fluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647880
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,3-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 23647881

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide (CID 59000613) is 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide is CCOc1ccc(-c2ccc(CC(=O)NCc3cccc(F)c3)nc2N2CCN(C)CC2)cc1.
What is the InChIKey of 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is JQWDFWWBGZCONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-3-34-24-10-7-21(8-11-24)25-12-9-23(30-27(25)32-15-13-31(2)14-16-32)18-26(33)29-19-20-5-4-6-22(28)17-20/h4-12,17H,3,13-16,18-19H2,1-2H3,(H,29,33).
What are the key properties of 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide?
2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 462.57 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 59000613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).