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

C31H37F4N7O3 — CID 70864526

IUPACethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(NC)nc2[C@@H](N(Cc2cc(CF)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)C[C@H]1CC
InChIInChI=1S/C31H37F4N7O3/c1-4-23-15-26(28-25(6-7-27(36-3)39-28)42(23)30(43)45-5-2)41(19-21-12-20(16-32)13-22(14-21)31(33,34)35)29-37-17-24(18-38-29)40-8-10-44-11-9-40/h6-7,12-14,17-18,23,26H,4-5,8-11,15-16,19H2,1-3H3,(H,36,39)/t23-,26+/m1/s1
InChIKeyLDTTYNALNFIQIC-BVAGGSTKSA-N
MW631.68 g/mol
LogP6.13
Rot. Bonds9

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

ethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 70864526) has the molecular formula C31H37F4N7O3 and a molecular weight of 631.68 g/mol. Its IUPAC name is ethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID70864526
Molecular FormulaC31H37F4N7O3
Molecular Weight631.68 g/mol
Exact Mass631.29
IUPAC Nameethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(NC)nc2[C@@H](N(Cc2cc(CF)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)C[C@H]1CC
InChIInChI=1S/C31H37F4N7O3/c1-4-23-15-26(28-25(6-7-27(36-3)39-28)42(23)30(43)45-5-2)41(19-21-12-20(16-32)13-22(14-21)31(33,34)35)29-37-17-24(18-38-29)40-8-10-44-11-9-40/h6-7,12-14,17-18,23,26H,4-5,8-11,15-16,19H2,1-3H3,(H,36,39)/t23-,26+/m1/s1
InChIKeyLDTTYNALNFIQIC-BVAGGSTKSA-N
XLogP6.13
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.68
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-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-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 70864526) is ethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(NC)nc2[C@@H](N(Cc2cc(CF)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is LDTTYNALNFIQIC-BVAGGSTKSA-N. The full InChI is InChI=1S/C31H37F4N7O3/c1-4-23-15-26(28-25(6-7-27(36-3)39-28)42(23)30(43)45-5-2)41(19-21-12-20(16-32)13-22(14-21)31(33,34)35)29-37-17-24(18-38-29)40-8-10-44-11-9-40/h6-7,12-14,17-18,23,26H,4-5,8-11,15-16,19H2,1-3H3,(H,36,39)/t23-,26+/m1/s1.
What are the key properties of ethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 631.68 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-2-ethyl-4-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 70864526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).