ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate

C31H33F6N5O4 — CID 86610693

About ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate

ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate (PubChem CID 86610693) has the molecular formula C31H33F6N5O4 and a molecular weight of 653.62 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate
• PubChem CID: 86610693
• Molecular Formula: C31H33F6N5O4
• Molecular Weight: 653.62 g/mol
• Exact Mass: 653.24
• IUPAC Name: ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(=O)[nH]c2[C@@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC
• InChI: InChI=1S/C31H33F6N5O4/c1-3-22-16-24(27-25(5-6-26(43)40-27)42(22)29(44)46-4-2)39-28-19(14-23(17-38-28)41-7-9-45-10-8-41)11-18-12-20(30(32,33)34)15-21(13-18)31(35,36)37/h5-6,12-15,17,22,24H,3-4,7-11,16H2,1-2H3,(H,38,39)(H,40,43)/t22-,24+/m1/s1
• InChIKey: VSEZYHVJGVKLFP-VWNXMTODSA-N
• XLogP: 6.53
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.62
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate?

The IUPAC name of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate (CID 86610693) is ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate.

What is the SMILES notation for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate is CCOC(=O)N1c2ccc(=O)[nH]c2[C@@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H]1CC.

What is the InChIKey of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate?

The InChIKey is VSEZYHVJGVKLFP-VWNXMTODSA-N. The full InChI is InChI=1S/C31H33F6N5O4/c1-3-22-16-24(27-25(5-6-26(43)40-27)42(22)29(44)46-4-2)39-28-19(14-23(17-38-28)41-7-9-45-10-8-41)11-18-12-20(30(32,33)34)15-21(13-18)31(35,36)37/h5-6,12-15,17,22,24H,3-4,7-11,16H2,1-2H3,(H,38,39)(H,40,43)/t22-,24+/m1/s1.

What are the key properties of ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate?

ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate has a molecular weight of 653.62 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-oxo-2,3,4,5-tetrahydro-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 86610693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).