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

C25H26F3N7O3 — CID 11584560

About 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)butan-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)butan-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 11584560) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)butan-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)butan-2-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 11584560
• Molecular Formula: C25H26F3N7O3
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.20
• IUPAC Name: 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)butan-2-yl]-1,3-oxazole-4-carboxamide
• SMILES: CC[C@@H](CNc1ncccn1)NC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N
• InChI: InChI=1S/C25H26F3N7O3/c1-4-14(12-32-24-30-10-5-11-31-24)33-22(36)20-21(13(2)29)38-23(35-20)16-6-8-17(37-3)19-15(16)7-9-18(34-19)25(26,27)28/h5-11,13-14H,4,12,29H2,1-3H3,(H,33,36)(H,30,31,32)/t13-,14-/m0/s1
• InChIKey: JJJZTHUFXQGZMS-KBPBESRZSA-N
• XLogP: 4.35
• TPSA: 141.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)butan-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)butan-2-yl]-1,3-oxazole-4-carboxamide (CID 11584560) is 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)butan-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)butan-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)butan-2-yl]-1,3-oxazole-4-carboxamide is CC[C@@H](CNc1ncccn1)NC(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1[C@H](C)N.

What is the InChIKey of 5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-[(2S)-1-(pyrimidin-2-ylamino)butan-2-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is JJJZTHUFXQGZMS-KBPBESRZSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c1-4-14(12-32-24-30-10-5-11-31-24)33-22(36)20-21(13(2)29)38-23(35-20)16-6-8-17(37-3)19-15(16)7-9-18(34-19)25(26,27)28/h5-11,13-14H,4,12,29H2,1-3H3,(H,33,36)(H,30,31,32)/t13-,14-/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)butan-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)butan-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 4.35, 9 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)butan-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11584560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).