2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

C32H39F3N6O3 — CID 157178188

IUPAC2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3Cc4cc(Oc5ccnc(NCCO)c5)cnc4C(C)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H39F3N6O3/c1-3-39-9-11-40(12-10-39)20-24-5-4-23(14-28(24)32(33,34)35)15-30(43)41-19-22(2)31-25(21-41)16-27(18-38-31)44-26-6-7-36-29(17-26)37-8-13-42/h4-7,14,16-18,22,42H,3,8-13,15,19-21H2,1-2H3,(H,36,37)
InChIKeyAOGMDXONEULALV-UHFFFAOYSA-N
MW612.70 g/mol
LogP4.52
Rot. Bonds10

About 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone

2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (PubChem CID 157178188) has the molecular formula C32H39F3N6O3 and a molecular weight of 612.70 g/mol. Its IUPAC name is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
PubChem CID157178188
Molecular FormulaC32H39F3N6O3
Molecular Weight612.70 g/mol
Exact Mass612.30
IUPAC Name2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
SMILESCCN1CCN(Cc2ccc(CC(=O)N3Cc4cc(Oc5ccnc(NCCO)c5)cnc4C(C)C3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H39F3N6O3/c1-3-39-9-11-40(12-10-39)20-24-5-4-23(14-28(24)32(33,34)35)15-30(43)41-19-22(2)31-25(21-41)16-27(18-38-31)44-26-6-7-36-29(17-26)37-8-13-42/h4-7,14,16-18,22,42H,3,8-13,15,19-21H2,1-2H3,(H,36,37)
InChIKeyAOGMDXONEULALV-UHFFFAOYSA-N
XLogP4.52
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.70
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone with MolForge

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Related Compounds

Integrin-IN-2
CID 139593557
[5-[[1-[2-(difluoromethoxy)phenyl]piperidin-4-yl]amino]-2,4-dimethylphenyl]-[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]methanone
CID 134493191
3-[4-(Morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
CID 155516610
3-[3-(Morpholin-4-ylmethyl)phenyl]-3-[[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]propanoic acid
CID 155520959
3-[[5-[2-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 155541264
2-(1,1-difluoroethyl)-N-[5-(5-ethoxy-6-morpholin-4-ylpyridin-2-yl)-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 117610054
2-fluoro-N-(2-phenyl-5-(pyridin-4-ylmethoxy)pyridin-3-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118393604
3-(2,6-Difluorophenyl)-1-ethyl-7-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
CID 118400016
7-[[5-[2-(Diethylamino)ethoxy]pyridin-2-yl]amino]-1-ethyl-3-[2-(trifluoromethyl)phenyl]-1,6-naphthyridin-2-one
CID 118401242
2-(6-Methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 119098978
2-(6-Methoxynaphthalen-2-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]propan-1-one
CID 119098980
1-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-phenoxyphenyl)ethanone
CID 119098982

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The IUPAC name of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone (CID 157178188) is 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone.
What is the SMILES notation for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The canonical SMILES for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is CCN1CCN(Cc2ccc(CC(=O)N3Cc4cc(Oc5ccnc(NCCO)c5)cnc4C(C)C3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
The InChIKey is AOGMDXONEULALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O3/c1-3-39-9-11-40(12-10-39)20-24-5-4-23(14-28(24)32(33,34)35)15-30(43)41-19-22(2)31-25(21-41)16-27(18-38-31)44-26-6-7-36-29(17-26)37-8-13-42/h4-7,14,16-18,22,42H,3,8-13,15,19-21H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone?
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone has a molecular weight of 612.70 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-[[2-(2-hydroxyethylamino)-4-pyridinyl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone is sourced from PubChem (CID 157178188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).