ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate

C34H39F6N7O3 — CID 11505824

IUPACethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C(C)=O)CC3)cn2)CC1CC
InChIInChI=1S/C34H39F6N7O3/c1-6-26-16-29(28-12-20(3)43-21(4)30(28)47(26)32(49)50-7-2)46(19-23-13-24(33(35,36)37)15-25(14-23)34(38,39)40)31-41-17-27(18-42-31)45-10-8-44(9-11-45)22(5)48/h12-15,17-18,26,29H,6-11,16,19H2,1-5H3
InChIKeyCETZLNLGLFZVSW-UHFFFAOYSA-N
MW707.72 g/mol
LogP7.09
Rot. Bonds7

About ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate

ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (PubChem CID 11505824) has the molecular formula C34H39F6N7O3 and a molecular weight of 707.72 g/mol. Its IUPAC name is ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
PubChem CID11505824
Molecular FormulaC34H39F6N7O3
Molecular Weight707.72 g/mol
Exact Mass707.30
IUPAC Nameethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C(C)=O)CC3)cn2)CC1CC
InChIInChI=1S/C34H39F6N7O3/c1-6-26-16-29(28-12-20(3)43-21(4)30(28)47(26)32(49)50-7-2)46(19-23-13-24(33(35,36)37)15-25(14-23)34(38,39)40)31-41-17-27(18-42-31)45-10-8-44(9-11-45)22(5)48/h12-15,17-18,26,29H,6-11,16,19H2,1-5H3
InChIKeyCETZLNLGLFZVSW-UHFFFAOYSA-N
XLogP7.09
TPSA95.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.72
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate (CID 11505824) is ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is CCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCN(C(C)=O)CC3)cn2)CC1CC.
What is the InChIKey of ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
The InChIKey is CETZLNLGLFZVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F6N7O3/c1-6-26-16-29(28-12-20(3)43-21(4)30(28)47(26)32(49)50-7-2)46(19-23-13-24(33(35,36)37)15-25(14-23)34(38,39)40)31-41-17-27(18-42-31)45-10-8-44(9-11-45)22(5)48/h12-15,17-18,26,29H,6-11,16,19H2,1-5H3.
What are the key properties of ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate?
ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate has a molecular weight of 707.72 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 11505824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).