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

C32H37F3N6O6 — CID 68717464

IUPACethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(=O)OC)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C32H37F3N6O6/c1-5-22-17-24(28-25(7-8-27(39-28)44-3)41(22)31(43)47-6-2)38-30-36-18-26(40-9-11-46-12-10-40)23(37-30)15-19-13-20(29(42)45-4)16-21(14-19)32(33,34)35/h7-8,13-14,16,18,22,24H,5-6,9-12,15,17H2,1-4H3,(H,36,37,38)/t22-,24+/m1/s1
InChIKeyMJRVKUSROXDTSM-VWNXMTODSA-N
MW658.68 g/mol
LogP5.41
Rot. Bonds9

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

ethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 68717464) has the molecular formula C32H37F3N6O6 and a molecular weight of 658.68 g/mol. Its IUPAC name is ethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID68717464
Molecular FormulaC32H37F3N6O6
Molecular Weight658.68 g/mol
Exact Mass658.27
IUPAC Nameethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(=O)OC)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C32H37F3N6O6/c1-5-22-17-24(28-25(7-8-27(39-28)44-3)41(22)31(43)47-6-2)38-30-36-18-26(40-9-11-46-12-10-40)23(37-30)15-19-13-20(29(42)45-4)16-21(14-19)32(33,34)35/h7-8,13-14,16,18,22,24H,5-6,9-12,15,17H2,1-4H3,(H,36,37,38)/t22-,24+/m1/s1
InChIKeyMJRVKUSROXDTSM-VWNXMTODSA-N
XLogP5.41
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 68717464) is ethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(N3CCOCC3)c(Cc3cc(C(=O)OC)cc(C(F)(F)F)c3)n2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is MJRVKUSROXDTSM-VWNXMTODSA-N. The full InChI is InChI=1S/C32H37F3N6O6/c1-5-22-17-24(28-25(7-8-27(39-28)44-3)41(22)31(43)47-6-2)38-30-36-18-26(40-9-11-46-12-10-40)23(37-30)15-19-13-20(29(42)45-4)16-21(14-19)32(33,34)35/h7-8,13-14,16,18,22,24H,5-6,9-12,15,17H2,1-4H3,(H,36,37,38)/t22-,24+/m1/s1.
What are the key properties of ethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 658.68 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-2-ethyl-6-methoxy-4-[[4-[[3-methoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-ylpyrimidin-2-yl]amino]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 68717464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).