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

C34H38F6N4O7 — CID 87545864

IUPAC3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCCOC)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(OC)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C34H38F6N4O7/c1-6-23-16-25(28-26(7-8-27(43-28)49-5)44(23)31(47)51-18-32(2,3)30(45)46)42-29-20(14-24(17-41-29)50-10-9-48-4)11-19-12-21(33(35,36)37)15-22(13-19)34(38,39)40/h7-8,12-15,17,23,25H,6,9-11,16,18H2,1-5H3,(H,41,42)(H,45,46)/t23-,25+/m1/s1
InChIKeyVRGWEMUOXUDZMJ-NOZRDPDXSA-N
MW728.69 g/mol
LogP7.53
Rot. Bonds13

About 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-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-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (PubChem CID 87545864) has the molecular formula C34H38F6N4O7 and a molecular weight of 728.69 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-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-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
PubChem CID87545864
Molecular FormulaC34H38F6N4O7
Molecular Weight728.69 g/mol
Exact Mass728.26
IUPAC Name3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(OCCOC)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(OC)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C34H38F6N4O7/c1-6-23-16-25(28-26(7-8-27(43-28)49-5)44(23)31(47)51-18-32(2,3)30(45)46)42-29-20(14-24(17-41-29)50-10-9-48-4)11-19-12-21(33(35,36)37)15-22(13-19)34(38,39)40/h7-8,12-15,17,23,25H,6,9-11,16,18H2,1-5H3,(H,41,42)(H,45,46)/t23-,25+/m1/s1
InChIKeyVRGWEMUOXUDZMJ-NOZRDPDXSA-N
XLogP7.53
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.69
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-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-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-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-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid (CID 87545864) is 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-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-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-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-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is CC[C@@H]1C[C@H](Nc2ncc(OCCOC)cc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(OC)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-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The InChIKey is VRGWEMUOXUDZMJ-NOZRDPDXSA-N. The full InChI is InChI=1S/C34H38F6N4O7/c1-6-23-16-25(28-26(7-8-27(43-28)49-5)44(23)31(47)51-18-32(2,3)30(45)46)42-29-20(14-24(17-41-29)50-10-9-48-4)11-19-12-21(33(35,36)37)15-22(13-19)34(38,39)40/h7-8,12-15,17,23,25H,6,9-11,16,18H2,1-5H3,(H,41,42)(H,45,46)/t23-,25+/m1/s1.
What are the key properties of 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-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-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 728.69 g/mol, XLogP of 7.53, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-2-pyridinyl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carbonyl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 87545864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).