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

C31H34F6N6O7 — CID 58808465

About ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2,3-dihydroxypropoxycarbonylamino)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-(2,3-dihydroxypropoxycarbonylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 58808465) has the molecular formula C31H34F6N6O7 and a molecular weight of 716.64 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2,3-dihydroxypropoxycarbonylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2,3-dihydroxypropoxycarbonylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 58808465
• Molecular Formula: C31H34F6N6O7
• Molecular Weight: 716.64 g/mol
• Exact Mass: 716.24
• IUPAC Name: ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2,3-dihydroxypropoxycarbonylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(OC)nc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(NC(=O)OCC(O)CO)cn2)C[C@H]1CC
• InChI: InChI=1S/C31H34F6N6O7/c1-4-21-11-24(26-23(6-7-25(41-26)48-3)43(21)29(47)49-5-2)42(14-17-8-18(30(32,33)34)10-19(9-17)31(35,36)37)27-38-12-20(13-39-27)40-28(46)50-16-22(45)15-44/h6-10,12-13,21-22,24,44-45H,4-5,11,14-16H2,1-3H3,(H,40,46)/t21-,22?,24+/m1/s1
• InChIKey: UJAJWBJQYZXQAI-FTPWCCPUSA-N
• XLogP: 5.71
• TPSA: 159.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.64
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2,3-dihydroxypropoxycarbonylamino)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-(2,3-dihydroxypropoxycarbonylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 58808465) is ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2,3-dihydroxypropoxycarbonylamino)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-(2,3-dihydroxypropoxycarbonylamino)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-(2,3-dihydroxypropoxycarbonylamino)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(NC(=O)OCC(O)CO)cn2)C[C@H]1CC.

What is the InChIKey of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2,3-dihydroxypropoxycarbonylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The InChIKey is UJAJWBJQYZXQAI-FTPWCCPUSA-N. The full InChI is InChI=1S/C31H34F6N6O7/c1-4-21-11-24(26-23(6-7-25(41-26)48-3)43(21)29(47)49-5-2)42(14-17-8-18(30(32,33)34)10-19(9-17)31(35,36)37)27-38-12-20(13-39-27)40-28(46)50-16-22(45)15-44/h6-10,12-13,21-22,24,44-45H,4-5,11,14-16H2,1-3H3,(H,40,46)/t21-,22?,24+/m1/s1.

What are the key properties of ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2,3-dihydroxypropoxycarbonylamino)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-(2,3-dihydroxypropoxycarbonylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 716.64 g/mol, XLogP of 5.71, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2,3-dihydroxypropoxycarbonylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 58808465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).