2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate

C30H33F3N6O5 — CID 86707528

About 2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate

2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate (PubChem CID 86707528) has the molecular formula C30H33F3N6O5 and a molecular weight of 614.63 g/mol. Its IUPAC name is 2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate.

Molecular Properties

• Compound Name: 2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate
• PubChem CID: 86707528
• Molecular Formula: C30H33F3N6O5
• Molecular Weight: 614.63 g/mol
• Exact Mass: 614.25
• IUPAC Name: 2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate
• SMILES: CC(=O)OCCOc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](NC(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12
• InChI: InChI=1S/C30H33F3N6O5/c1-18(40)42-14-15-43-23-7-5-6-19-8-10-22(35-25(19)23)27-37-36-24-11-9-20(16-39(24)27)26(30(31,32)33)38-13-12-21(17-38)34-28(41)44-29(2,3)4/h5-11,16,21,26H,12-15,17H2,1-4H3,(H,34,41)/t21-,26+/m0/s1
• InChIKey: KECZGNYCNQSJND-HFZDXXHNSA-N
• XLogP: 5.09
• TPSA: 120.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate?

The IUPAC name of 2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate (CID 86707528) is 2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate.

What is the SMILES notation for 2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate?

The canonical SMILES for 2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate is CC(=O)OCCOc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](NC(=O)OC(C)(C)C)C5)C(F)(F)F)cn34)nc12.

What is the InChIKey of 2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate?

The InChIKey is KECZGNYCNQSJND-HFZDXXHNSA-N. The full InChI is InChI=1S/C30H33F3N6O5/c1-18(40)42-14-15-43-23-7-5-6-19-8-10-22(35-25(19)23)27-37-36-24-11-9-20(16-39(24)27)26(30(31,32)33)38-13-12-21(17-38)34-28(41)44-29(2,3)4/h5-11,16,21,26H,12-15,17H2,1-4H3,(H,34,41)/t21-,26+/m0/s1.

What are the key properties of 2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate?

2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate has a molecular weight of 614.63 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[(1R)-2,2,2-trifluoro-1-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinolin-8-yl]oxyethyl acetate is sourced from PubChem (CID 86707528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).