3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid

C61H64F6N8O11 — CID 160641214

IUPAC3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1cc(C(=O)O)cc(C(F)(F)F)c1.N[C@@H]1CCc2ccc(Oc3ccnc4c3CCC(=O)N4)cc2C1.N[C@H](CO)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N4O4.C18H19N3O2.C15H18F3NO5/c29-28(30,31)19-10-17(23(32)14-36)9-18(11-19)27(38)34-20-3-1-15-2-4-21(13-16(15)12-20)39-24-7-8-33-26-22(24)5-6-25(37)35-26;19-13-3-1-11-2-4-14(10-12(11)9-13)23-16-7-8-20-18-15(16)5-6-17(22)21-18;1-14(2,3)24-13(23)19-11(7-20)8-4-9(12(21)22)6-10(5-8)15(16,17)18/h2,4,7-11,13,20,23,36H,1,3,5-6,12,14,32H2,(H,34,38)(H,33,35,37);2,4,7-8,10,13H,1,3,5-6,9,19H2,(H,20,21,22);4-6,11,20H,7H2,1-3H3,(H,19,23)(H,21,22)/t20-,23-;13-;11-/m111/s1
InChIKeyRJEVPTMLOYFWPP-KSKGOMFVSA-N
MW1199.22 g/mol
LogP9.59
Rot. Bonds12

About 3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid

3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 160641214) has the molecular formula C61H64F6N8O11 and a molecular weight of 1199.22 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid
PubChem CID160641214
Molecular FormulaC61H64F6N8O11
Molecular Weight1199.22 g/mol
Exact Mass1198.46
IUPAC Name3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CO)c1cc(C(=O)O)cc(C(F)(F)F)c1.N[C@@H]1CCc2ccc(Oc3ccnc4c3CCC(=O)N4)cc2C1.N[C@H](CO)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N4O4.C18H19N3O2.C15H18F3NO5/c29-28(30,31)19-10-17(23(32)14-36)9-18(11-19)27(38)34-20-3-1-15-2-4-21(13-16(15)12-20)39-24-7-8-33-26-22(24)5-6-25(37)35-26;19-13-3-1-11-2-4-14(10-12(11)9-13)23-16-7-8-20-18-15(16)5-6-17(22)21-18;1-14(2,3)24-13(23)19-11(7-20)8-4-9(12(21)22)6-10(5-8)15(16,17)18/h2,4,7-11,13,20,23,36H,1,3,5-6,12,14,32H2,(H,34,38)(H,33,35,37);2,4,7-8,10,13H,1,3,5-6,9,19H2,(H,20,21,22);4-6,11,20H,7H2,1-3H3,(H,19,23)(H,21,22)/t20-,23-;13-;11-/m111/s1
InChIKeyRJEVPTMLOYFWPP-KSKGOMFVSA-N
XLogP9.59
TPSA299.67 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.22
LogP ≤ 59.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze 3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid (CID 160641214) is 3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid is CC(C)(C)OC(=O)N[C@H](CO)c1cc(C(=O)O)cc(C(F)(F)F)c1.N[C@@H]1CCc2ccc(Oc3ccnc4c3CCC(=O)N4)cc2C1.N[C@H](CO)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is RJEVPTMLOYFWPP-KSKGOMFVSA-N. The full InChI is InChI=1S/C28H27F3N4O4.C18H19N3O2.C15H18F3NO5/c29-28(30,31)19-10-17(23(32)14-36)9-18(11-19)27(38)34-20-3-1-15-2-4-21(13-16(15)12-20)39-24-7-8-33-26-22(24)5-6-25(37)35-26;19-13-3-1-11-2-4-14(10-12(11)9-13)23-16-7-8-20-18-15(16)5-6-17(22)21-18;1-14(2,3)24-13(23)19-11(7-20)8-4-9(12(21)22)6-10(5-8)15(16,17)18/h2,4,7-11,13,20,23,36H,1,3,5-6,12,14,32H2,(H,34,38)(H,33,35,37);2,4,7-8,10,13H,1,3,5-6,9,19H2,(H,20,21,22);4-6,11,20H,7H2,1-3H3,(H,19,23)(H,21,22)/t20-,23-;13-;11-/m111/s1.
What are the key properties of 3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid?
3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 1199.22 g/mol, XLogP of 9.59, 12 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-hydroxyethyl]-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;5-[[(7R)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 160641214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).