5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide

C24H24F3N7O3 — CID 11577170

IUPAC5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)N[C@@H](C)CNc3ncccn3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C24H24F3N7O3/c1-12(11-31-23-29-9-4-10-30-23)32-21(35)19-20(13(2)28)37-22(34-19)15-5-7-16(36-3)18-14(15)6-8-17(33-18)24(25,26)27/h4-10,12-13H,11,28H2,1-3H3,(H,32,35)(H,29,30,31)/t12-,13-/m0/s1
InChIKeyFMJSQOSLIMMYET-STQMWFEESA-N
MW515.50 g/mol
LogP3.96
Rot. Bonds8

About 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 11577170) has the molecular formula C24H24F3N7O3 and a molecular weight of 515.50 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID11577170
Molecular FormulaC24H24F3N7O3
Molecular Weight515.50 g/mol
Exact Mass515.19
IUPAC Name5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)N[C@@H](C)CNc3ncccn3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C24H24F3N7O3/c1-12(11-31-23-29-9-4-10-30-23)32-21(35)19-20(13(2)28)37-22(34-19)15-5-7-16(36-3)18-14(15)6-8-17(33-18)24(25,26)27/h4-10,12-13H,11,28H2,1-3H3,(H,32,35)(H,29,30,31)/t12-,13-/m0/s1
InChIKeyFMJSQOSLIMMYET-STQMWFEESA-N
XLogP3.96
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide (CID 11577170) is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)N[C@@H](C)CNc3ncccn3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is FMJSQOSLIMMYET-STQMWFEESA-N. The full InChI is InChI=1S/C24H24F3N7O3/c1-12(11-31-23-29-9-4-10-30-23)32-21(35)19-20(13(2)28)37-22(34-19)15-5-7-16(36-3)18-14(15)6-8-17(33-18)24(25,26)27/h4-10,12-13H,11,28H2,1-3H3,(H,32,35)(H,29,30,31)/t12-,13-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 515.50 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)propan-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11577170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).