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

C31H35F6N7O5 — CID 58808449

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

ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethylcarbamoylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 58808449) has the molecular formula C31H35F6N7O5 and a molecular weight of 699.65 g/mol. Its IUPAC name is ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethylcarbamoylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethylcarbamoylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 58808449
• Molecular Formula: C31H35F6N7O5
• Molecular Weight: 699.65 g/mol
• Exact Mass: 699.26
• IUPAC Name: ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethylcarbamoylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(OC)nc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(NC(=O)NCCOC)cn2)C[C@H]1CC
• InChI: InChI=1S/C31H35F6N7O5/c1-5-22-14-24(26-23(7-8-25(42-26)48-4)44(22)29(46)49-6-2)43(27-39-15-21(16-40-27)41-28(45)38-9-10-47-3)17-18-11-19(30(32,33)34)13-20(12-18)31(35,36)37/h7-8,11-13,15-16,22,24H,5-6,9-10,14,17H2,1-4H3,(H2,38,41,45)/t22-,24?/m1/s1
• InChIKey: HXYVPMYWOARACD-LETIRJCYSA-N
• XLogP: 6.58
• TPSA: 131.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.65
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethylcarbamoylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 58808449) is ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethylcarbamoylamino)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)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethylcarbamoylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethylcarbamoylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(OC)nc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(NC(=O)NCCOC)cn2)C[C@H]1CC.

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

The InChIKey is HXYVPMYWOARACD-LETIRJCYSA-N. The full InChI is InChI=1S/C31H35F6N7O5/c1-5-22-14-24(26-23(7-8-25(42-26)48-4)44(22)29(46)49-6-2)43(27-39-15-21(16-40-27)41-28(45)38-9-10-47-3)17-18-11-19(30(32,33)34)13-20(12-18)31(35,36)37/h7-8,11-13,15-16,22,24H,5-6,9-10,14,17H2,1-4H3,(H2,38,41,45)/t22-,24?/m1/s1.

What are the key properties of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethylcarbamoylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethylcarbamoylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 699.65 g/mol, XLogP of 6.58, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methoxyethylcarbamoylamino)pyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 58808449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).