2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

C31H33F2N7O2 — CID 159105977

About 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (PubChem CID 159105977) has the molecular formula C31H33F2N7O2 and a molecular weight of 573.65 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• PubChem CID: 159105977
• Molecular Formula: C31H33F2N7O2
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.27
• IUPAC Name: 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)CN(C)C)nc4c(F)c(-c5ccc(F)cc5)c(C)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C31H33F2N7O2/c1-6-25(41)39-14-12-23(16-22(39)11-13-34)40-30-24-15-18(2)26(20-7-9-21(32)10-8-20)27(33)28(24)35-31(29(30)36-37-40)42-19(3)17-38(4)5/h6-10,15,19,22-23H,1,11-12,14,16-17H2,2-5H3/t19-,22+,23-/m0/s1
• InChIKey: KDWUQNRHIICQCR-PMOQBDJRSA-N
• XLogP: 5.19
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile (CID 159105977) is 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is C=CC(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)CN(C)C)nc4c(F)c(-c5ccc(F)cc5)c(C)cc4c32)C[C@H]1CC#N.

What is the InChIKey of 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

The InChIKey is KDWUQNRHIICQCR-PMOQBDJRSA-N. The full InChI is InChI=1S/C31H33F2N7O2/c1-6-25(41)39-14-12-23(16-22(39)11-13-34)40-30-24-15-18(2)26(20-7-9-21(32)10-8-20)27(33)28(24)35-31(29(30)36-37-40)42-19(3)17-38(4)5/h6-10,15,19,22-23H,1,11-12,14,16-17H2,2-5H3/t19-,22+,23-/m0/s1.

What are the key properties of 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile?

2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile has a molecular weight of 573.65 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-6-fluoro-7-(4-fluorophenyl)-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-prop-2-enoylpiperidin-2-yl]acetonitrile is sourced from PubChem (CID 159105977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).