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

C33H36F6N6O6 — CID 58808464

IUPACethyl (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
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N(C)C(=O)CCC(=O)OC)cn2)C[C@H]1CC
InChIInChI=1S/C33H36F6N6O6/c1-6-22-15-25(29-24(8-9-26(42-29)49-4)45(22)31(48)51-7-2)44(18-19-12-20(32(34,35)36)14-21(13-19)33(37,38)39)30-40-16-23(17-41-30)43(3)27(46)10-11-28(47)50-5/h8-9,12-14,16-17,22,25H,6-7,10-11,15,18H2,1-5H3/t22-,25+/m1/s1
InChIKeyLMCUTSDAQGTUCS-RDGATRHJSA-N
MW726.67 g/mol
LogP6.73
Rot. Bonds11

About 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

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 (PubChem CID 58808464) has the molecular formula C33H36F6N6O6 and a molecular weight of 726.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID58808464
Molecular FormulaC33H36F6N6O6
Molecular Weight726.67 g/mol
Exact Mass726.26
IUPAC Nameethyl (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
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N(C)C(=O)CCC(=O)OC)cn2)C[C@H]1CC
InChIInChI=1S/C33H36F6N6O6/c1-6-22-15-25(29-24(8-9-26(42-29)49-4)45(22)31(48)51-7-2)44(18-19-12-20(32(34,35)36)14-21(13-19)33(37,38)39)30-40-16-23(17-41-30)43(3)27(46)10-11-28(47)50-5/h8-9,12-14,16-17,22,25H,6-7,10-11,15,18H2,1-5H3/t22-,25+/m1/s1
InChIKeyLMCUTSDAQGTUCS-RDGATRHJSA-N
XLogP6.73
TPSA127.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.67
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 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-[(4-methoxy-4-oxobutanoyl)-methylamino]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-[[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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N(C)C(=O)CCC(=O)OC)cn2)C[C@H]1CC.
What is the InChIKey of 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?
The InChIKey is LMCUTSDAQGTUCS-RDGATRHJSA-N. The full InChI is InChI=1S/C33H36F6N6O6/c1-6-22-15-25(29-24(8-9-26(42-29)49-4)45(22)31(48)51-7-2)44(18-19-12-20(32(34,35)36)14-21(13-19)33(37,38)39)30-40-16-23(17-41-30)43(3)27(46)10-11-28(47)50-5/h8-9,12-14,16-17,22,25H,6-7,10-11,15,18H2,1-5H3/t22-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 726.67 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58808464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).