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

C35H39F3N6O5 — CID 58147482

IUPAC3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2cc(C)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C35H39F3N6O5/c1-5-26-16-30(28-12-22(2)6-7-29(28)44(26)33(47)49-21-34(3,4)31(45)46)43(20-24-13-23(17-39)14-25(15-24)35(36,37)38)32-40-18-27(19-41-32)42-8-10-48-11-9-42/h6-7,12-15,18-19,26,30H,5,8-11,16,20-21H2,1-4H3,(H,45,46)/t26-,30+/m1/s1
InChIKeyGTRIHIDBOIWURA-VIZCGCQYSA-N
MW680.73 g/mol
LogP6.50
Rot. Bonds9

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

3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid (PubChem CID 58147482) has the molecular formula C35H39F3N6O5 and a molecular weight of 680.73 g/mol. Its IUPAC name is 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
PubChem CID58147482
Molecular FormulaC35H39F3N6O5
Molecular Weight680.73 g/mol
Exact Mass680.29
IUPAC Name3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2cc(C)ccc2N1C(=O)OCC(C)(C)C(=O)O
InChIInChI=1S/C35H39F3N6O5/c1-5-26-16-30(28-12-22(2)6-7-29(28)44(26)33(47)49-21-34(3,4)31(45)46)43(20-24-13-23(17-39)14-25(15-24)35(36,37)38)32-40-18-27(19-41-32)42-8-10-48-11-9-42/h6-7,12-15,18-19,26,30H,5,8-11,16,20-21H2,1-4H3,(H,45,46)/t26-,30+/m1/s1
InChIKeyGTRIHIDBOIWURA-VIZCGCQYSA-N
XLogP6.50
TPSA132.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.73
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid (CID 58147482) is 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid is CC[C@@H]1C[C@H](N(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c2cc(C)ccc2N1C(=O)OCC(C)(C)C(=O)O.
What is the InChIKey of 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
The InChIKey is GTRIHIDBOIWURA-VIZCGCQYSA-N. The full InChI is InChI=1S/C35H39F3N6O5/c1-5-26-16-30(28-12-22(2)6-7-29(28)44(26)33(47)49-21-34(3,4)31(45)46)43(20-24-13-23(17-39)14-25(15-24)35(36,37)38)32-40-18-27(19-41-32)42-8-10-48-11-9-42/h6-7,12-15,18-19,26,30H,5,8-11,16,20-21H2,1-4H3,(H,45,46)/t26-,30+/m1/s1.
What are the key properties of 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid?
3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid has a molecular weight of 680.73 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-4-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2-ethyl-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]oxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 58147482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).