ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C34H33F6N5O4 — CID 88924723

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCc3ccccc3)cn2)C[C@H]1CC
InChIInChI=1S/C34H33F6N5O4/c1-4-25-16-28(30-27(11-12-29(43-30)47-3)45(25)32(46)48-5-2)44(19-22-13-23(33(35,36)37)15-24(14-22)34(38,39)40)31-41-17-26(18-42-31)49-20-21-9-7-6-8-10-21/h6-15,17-18,25,28H,4-5,16,19-20H2,1-3H3/t25-,28+/m1/s1
InChIKeyONKYDVGUNOFSBR-NAKRPHOHSA-N
MW689.66 g/mol
LogP8.39
Rot. Bonds10

About ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 88924723) has the molecular formula C34H33F6N5O4 and a molecular weight of 689.66 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID88924723
Molecular FormulaC34H33F6N5O4
Molecular Weight689.66 g/mol
Exact Mass689.24
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCc3ccccc3)cn2)C[C@H]1CC
InChIInChI=1S/C34H33F6N5O4/c1-4-25-16-28(30-27(11-12-29(43-30)47-3)45(25)32(46)48-5-2)44(19-22-13-23(33(35,36)37)15-24(14-22)34(38,39)40)31-41-17-26(18-42-31)49-20-21-9-7-6-8-10-21/h6-15,17-18,25,28H,4-5,16,19-20H2,1-3H3/t25-,28+/m1/s1
InChIKeyONKYDVGUNOFSBR-NAKRPHOHSA-N
XLogP8.39
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.66
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate with MolForge

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Related Compounds

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 88938122
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-iodopyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58808450
4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]-methylamino]-4-oxobutanoic acid
CID 58808432
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(4-methoxy-4-oxobutanoyl)-methylamino]pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58808464
3-[(2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(dimethylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxypropanoic acid
CID 11549248
3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R)-2-ethyl-6-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]propanoic acid
CID 11714603
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 101437911
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromo-2-pyridinyl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58808434
ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethylcarbamoylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58808449
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2,3-dihydroxypropoxycarbonylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 58808465
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-2-ethyl-6-methoxy-1-prop-2-enoxycarbonyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 58808419
3-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 58808451

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 88924723) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCc3ccccc3)cn2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is ONKYDVGUNOFSBR-NAKRPHOHSA-N. The full InChI is InChI=1S/C34H33F6N5O4/c1-4-25-16-28(30-27(11-12-29(43-30)47-3)45(25)32(46)48-5-2)44(19-22-13-23(33(35,36)37)15-24(14-22)34(38,39)40)31-41-17-26(18-42-31)49-20-21-9-7-6-8-10-21/h6-15,17-18,25,28H,4-5,16,19-20H2,1-3H3/t25-,28+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 689.66 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 88924723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).