2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile

C34H39F2N7O2 — CID 162462981

About 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile (PubChem CID 162462981) has the molecular formula C34H39F2N7O2 and a molecular weight of 615.73 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile
• PubChem CID: 162462981
• Molecular Formula: C34H39F2N7O2
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.31
• IUPAC Name: 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile
• SMILES: Cc1cccc(-c2c(C)cc3c(nc(O[C@@H](C)CN(C)C)c4nnn([C@H]5CCN(C(=O)/C=C/CF)[C@H](CC#N)C5)c43)c2F)c1C
• InChI: InChI=1S/C34H39F2N7O2/c1-20-9-7-10-26(23(20)4)29-21(2)17-27-31(30(29)36)38-34(45-22(3)19-41(5)6)32-33(27)43(40-39-32)25-13-16-42(24(18-25)12-15-37)28(44)11-8-14-35/h7-11,17,22,24-25H,12-14,16,18-19H2,1-6H3/b11-8+/t22-,24+,25-/m0/s1
• InChIKey: IFRPBXPXCHRZGI-LQZLRJJPSA-N
• XLogP: 6.01
• TPSA: 100.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	6.01
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-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile (CID 162462981) is 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile is Cc1cccc(-c2c(C)cc3c(nc(O[C@@H](C)CN(C)C)c4nnn([C@H]5CCN(C(=O)/C=C/CF)[C@H](CC#N)C5)c43)c2F)c1C.

What is the InChIKey of 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

The InChIKey is IFRPBXPXCHRZGI-LQZLRJJPSA-N. The full InChI is InChI=1S/C34H39F2N7O2/c1-20-9-7-10-26(23(20)4)29-21(2)17-27-31(30(29)36)38-34(45-22(3)19-41(5)6)32-33(27)43(40-39-32)25-13-16-42(24(18-25)12-15-37)28(44)11-8-14-35/h7-11,17,22,24-25H,12-14,16,18-19H2,1-6H3/b11-8+/t22-,24+,25-/m0/s1.

What are the key properties of 2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

2-[(2S,4S)-4-[4-[(2S)-1-(dimethylamino)propan-2-yl]oxy-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile has a molecular weight of 615.73 g/mol, XLogP of 6.01, 9 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-7-(2,3-dimethylphenyl)-6-fluoro-8-methyltriazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 162462981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).