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

C31H35F6N7O3 — CID 58808426

IUPACethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(NC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)C[C@H]1CC
InChIInChI=1S/C31H35F6N7O3/c1-4-22-15-25(27-24(6-7-26(38-3)41-27)44(22)29(45)47-5-2)43(28-39-16-23(17-40-28)42-8-10-46-11-9-42)18-19-12-20(30(32,33)34)14-21(13-19)31(35,36)37/h6-7,12-14,16-17,22,25H,4-5,8-11,15,18H2,1-3H3,(H,38,41)/t22-,25+/m1/s1
InChIKeyZQDRUJYHGCLPBE-RDGATRHJSA-N
MW667.65 g/mol
LogP6.68
Rot. Bonds8

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

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 58808426) has the molecular formula C31H35F6N7O3 and a molecular weight of 667.65 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID58808426
Molecular FormulaC31H35F6N7O3
Molecular Weight667.65 g/mol
Exact Mass667.27
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCCOC(=O)N1c2ccc(NC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)C[C@H]1CC
InChIInChI=1S/C31H35F6N7O3/c1-4-22-15-25(27-24(6-7-26(38-3)41-27)44(22)29(45)47-5-2)43(28-39-16-23(17-40-28)42-8-10-46-11-9-42)18-19-12-20(30(32,33)34)14-21(13-19)31(35,36)37/h6-7,12-14,16-17,22,25H,4-5,8-11,15,18H2,1-3H3,(H,38,41)/t22-,25+/m1/s1
InChIKeyZQDRUJYHGCLPBE-RDGATRHJSA-N
XLogP6.68
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.65
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 58808426) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-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-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(NC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is ZQDRUJYHGCLPBE-RDGATRHJSA-N. The full InChI is InChI=1S/C31H35F6N7O3/c1-4-22-15-25(27-24(6-7-26(38-3)41-27)44(22)29(45)47-5-2)43(28-39-16-23(17-40-28)42-8-10-46-11-9-42)18-19-12-20(30(32,33)34)14-21(13-19)31(35,36)37/h6-7,12-14,16-17,22,25H,4-5,8-11,15,18H2,1-3H3,(H,38,41)/t22-,25+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 667.65 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 58808426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).