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

C30H33F6N5O6 — CID 16725575

IUPACethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(OCC(O)CO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C30H33F6N5O6/c1-4-19-12-22(26-23(6-7-25(40-26)45-3)41(19)28(44)46-5-2)39-27-37-13-24(47-15-20(43)14-42)21(38-27)10-16-8-17(29(31,32)33)11-18(9-16)30(34,35)36/h6-9,11,13,19-20,22,42-43H,4-5,10,12,14-15H2,1-3H3,(H,37,38,39)/t19-,20?,22+/m1/s1
InChIKeyZDCOZYMIVNBQJJ-OBIJOXKXSA-N
MW673.61 g/mol
LogP5.54
Rot. Bonds11

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

ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 16725575) has the molecular formula C30H33F6N5O6 and a molecular weight of 673.61 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID16725575
Molecular FormulaC30H33F6N5O6
Molecular Weight673.61 g/mol
Exact Mass673.23
IUPAC Nameethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(OCC(O)CO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C30H33F6N5O6/c1-4-19-12-22(26-23(6-7-25(40-26)45-3)41(19)28(44)46-5-2)39-27-37-13-24(47-15-20(43)14-42)21(38-27)10-16-8-17(29(31,32)33)11-18(9-16)30(34,35)36/h6-9,11,13,19-20,22,42-43H,4-5,10,12,14-15H2,1-3H3,(H,37,38,39)/t19-,20?,22+/m1/s1
InChIKeyZDCOZYMIVNBQJJ-OBIJOXKXSA-N
XLogP5.54
TPSA139.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.61
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US10202371, Example 13
CID 75201322
US10202371, Example 12
CID 75201323
(4R)-3-[5-fluoro-2-[[(1S)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90452055
US11141410, Example 62
CID 129273443
(2S)-4-[2-phenoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 139464573
(2S)-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
CID 139464728
(4R)-3-[5-fluoro-2-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90452054
US20230399327, Example 15
CID 163272344
US20240025922, Example 83
CID 170324203
US20240025922, Example 82
CID 170324297
US20240025922, Example 90
CID 170324407
US20240025922, Example 134
CID 170324772

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 16725575) is ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-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-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(OCC(O)CO)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is ZDCOZYMIVNBQJJ-OBIJOXKXSA-N. The full InChI is InChI=1S/C30H33F6N5O6/c1-4-19-12-22(26-23(6-7-25(40-26)45-3)41(19)28(44)46-5-2)39-27-37-13-24(47-15-20(43)14-42)21(38-27)10-16-8-17(29(31,32)33)11-18(9-16)30(34,35)36/h6-9,11,13,19-20,22,42-43H,4-5,10,12,14-15H2,1-3H3,(H,37,38,39)/t19-,20?,22+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 673.61 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2,3-dihydroxypropoxy)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 16725575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).