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

C31H39FN4O3 — CID 58795755

IUPAC2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(OCC(C)C)c3)nc2N2CCN(C)CC2)cc1
InChIInChI=1S/C31H39FN4O3/c1-5-38-27-9-6-24(7-10-27)29-11-8-26(34-31(29)36-14-12-35(4)13-15-36)19-30(37)33-20-23-16-25(32)18-28(17-23)39-21-22(2)3/h6-11,16-18,22H,5,12-15,19-21H2,1-4H3,(H,33,37)
InChIKeyXNZYXZBCCIXVOO-UHFFFAOYSA-N
MW534.68 g/mol
LogP4.93
Rot. Bonds11

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

2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide (PubChem CID 58795755) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide
PubChem CID58795755
Molecular FormulaC31H39FN4O3
Molecular Weight534.68 g/mol
Exact Mass534.30
IUPAC Name2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(OCC(C)C)c3)nc2N2CCN(C)CC2)cc1
InChIInChI=1S/C31H39FN4O3/c1-5-38-27-9-6-24(7-10-27)29-11-8-26(34-31(29)36-14-12-35(4)13-15-36)19-30(37)33-20-23-16-25(32)18-28(17-23)39-21-22(2)3/h6-11,16-18,22H,5,12-15,19-21H2,1-4H3,(H,33,37)
InChIKeyXNZYXZBCCIXVOO-UHFFFAOYSA-N
XLogP4.93
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(2-{3-Fluoro-4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylamino)propoxy]-phenyl}cyclopropyl)acetic acid
CID 44423882
N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(2,5-difluorophenyl)-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide
CID 23647892
3-[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]-N-methylpropanamide
CID 23647899
3-(4-Ethoxy-3-fluoro-phenyl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 10346321
2-[3-(4-Methylphenoxy)phenyl]-1-[8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 76314247
N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635524
3-Phenyl-4-{4-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethoxy]-phenyl}-butyric acid
CID 9953715
N-[2-(4-Ethyl-piperazin-1-yl)-4-methyl-quinolin-6-yl]-3-(4-methoxy-phenyl)-propionamide
CID 22421743
3-(2-(4-methoxyphenyl)-3-oxo-6-(3-(trifluoromethyl)benzylamino)pyrido[2,3-b]pyrazin-4(3H)-yl)propanamide
CID 24830062
N-(2-(2-(4-methoxyphenyl)-3-oxo-6-(3-(trifluoromethyl)benzylamino)pyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830389
N-(2-(6-(3,5-bis(trifluoromethyl)benzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830549

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide (CID 58795755) is 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide is CCOc1ccc(-c2ccc(CC(=O)NCc3cc(F)cc(OCC(C)C)c3)nc2N2CCN(C)CC2)cc1.
What is the InChIKey of 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide?
The InChIKey is XNZYXZBCCIXVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-5-38-27-9-6-24(7-10-27)29-11-8-26(34-31(29)36-14-12-35(4)13-15-36)19-30(37)33-20-23-16-25(32)18-28(17-23)39-21-22(2)3/h6-11,16-18,22H,5,12-15,19-21H2,1-4H3,(H,33,37).
What are the key properties of 2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide?
2-[5-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-[[3-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide has a molecular weight of 534.68 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluoro-5-(2-methylpropoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 58795755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).