3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid

C31H33F6N5O4 — CID 11527528

IUPAC3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid
SMILESCCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCC(=O)O)cn2)CC1CC
InChIInChI=1S/C31H33F6N5O4/c1-5-23-13-25(24-9-17(3)40-18(4)27(24)42(23)29(45)46-6-2)41(28-38-14-19(15-39-28)7-8-26(43)44)16-20-10-21(30(32,33)34)12-22(11-20)31(35,36)37/h9-12,14-15,23,25H,5-8,13,16H2,1-4H3,(H,43,44)
InChIKeyIVMMUSJPSGVSLT-UHFFFAOYSA-N
MW653.62 g/mol
LogP7.44
Rot. Bonds9

About 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid

3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid (PubChem CID 11527528) has the molecular formula C31H33F6N5O4 and a molecular weight of 653.62 g/mol. Its IUPAC name is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid
PubChem CID11527528
Molecular FormulaC31H33F6N5O4
Molecular Weight653.62 g/mol
Exact Mass653.24
IUPAC Name3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid
SMILESCCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCC(=O)O)cn2)CC1CC
InChIInChI=1S/C31H33F6N5O4/c1-5-23-13-25(24-9-17(3)40-18(4)27(24)42(23)29(45)46-6-2)41(28-38-14-19(15-39-28)7-8-26(43)44)16-20-10-21(30(32,33)34)12-22(11-20)31(35,36)37/h9-12,14-15,23,25H,5-8,13,16H2,1-4H3,(H,43,44)
InChIKeyIVMMUSJPSGVSLT-UHFFFAOYSA-N
XLogP7.44
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.62
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid (CID 11527528) is 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid is CCOC(=O)N1c2c(cc(C)nc2C)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(CCC(=O)O)cn2)CC1CC.
What is the InChIKey of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid?
The InChIKey is IVMMUSJPSGVSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6N5O4/c1-5-23-13-25(24-9-17(3)40-18(4)27(24)42(23)29(45)46-6-2)41(28-38-14-19(15-39-28)7-8-26(43)44)16-20-10-21(30(32,33)34)12-22(11-20)31(35,36)37/h9-12,14-15,23,25H,5-8,13,16H2,1-4H3,(H,43,44).
What are the key properties of 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid?
3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid has a molecular weight of 653.62 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-ethoxycarbonyl-2-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,7-naphthyridin-4-yl)amino]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 11527528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).