3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid

C35H36F9N5O5 — CID 87546131

IUPAC3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C35H36F9N5O5/c1-4-23-16-25(28-26(5-6-27(47-28)35(42,43)44)49(23)31(52)54-18-32(2,3)30(50)51)46-29-20(14-24(17-45-29)48-7-9-53-10-8-48)11-19-12-21(33(36,37)38)15-22(13-19)34(39,40)41/h5-6,12-15,17,23,25H,4,7-11,16,18H2,1-3H3,(H,45,46)(H,50,51)/t23-,25+/m1/s1
InChIKeyJNJFZYMXQUZOBP-NOZRDPDXSA-N
MW777.68 g/mol
LogP8.35
Rot. Bonds9

About 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid

3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (PubChem CID 87546131) has the molecular formula C35H36F9N5O5 and a molecular weight of 777.68 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
PubChem CID87546131
Molecular FormulaC35H36F9N5O5
Molecular Weight777.68 g/mol
Exact Mass777.26
IUPAC Name3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C35H36F9N5O5/c1-4-23-16-25(28-26(5-6-27(47-28)35(42,43)44)49(23)31(52)54-18-32(2,3)30(50)51)46-29-20(14-24(17-45-29)48-7-9-53-10-8-48)11-19-12-21(33(36,37)38)15-22(13-19)34(39,40)41/h5-6,12-15,17,23,25H,4,7-11,16,18H2,1-3H3,(H,45,46)(H,50,51)/t23-,25+/m1/s1
InChIKeyJNJFZYMXQUZOBP-NOZRDPDXSA-N
XLogP8.35
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.68
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (CID 87546131) is 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is CC[C@@H]1C[C@H](Nc2ncc(N3CCOCC3)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(C(F)(F)F)ccc2N1C(=O)OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The InChIKey is JNJFZYMXQUZOBP-NOZRDPDXSA-N. The full InChI is InChI=1S/C35H36F9N5O5/c1-4-23-16-25(28-26(5-6-27(47-28)35(42,43)44)49(23)31(52)54-18-32(2,3)30(50)51)46-29-20(14-24(17-45-29)48-7-9-53-10-8-48)11-19-12-21(33(36,37)38)15-22(13-19)34(39,40)41/h5-6,12-15,17,23,25H,4,7-11,16,18H2,1-3H3,(H,45,46)(H,50,51)/t23-,25+/m1/s1.
What are the key properties of 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 777.68 g/mol, XLogP of 8.35, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2-pyridinyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 87546131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).