2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile

C34H34ClF5N8O2 — CID 166466135

About 2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile (PubChem CID 166466135) has the molecular formula C34H34ClF5N8O2 and a molecular weight of 717.14 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile
• PubChem CID: 166466135
• Molecular Formula: C34H34ClF5N8O2
• Molecular Weight: 717.14 g/mol
• Exact Mass: 716.24
• IUPAC Name: 2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile
• SMILES: COc1c(Cl)cccc1-c1c(C(F)(F)F)cc2c(nc(N3CC(C)(N(C)C)C3)c3nnn([C@H]4CCN(C(=O)/C=C/CF)[C@H](CC#N)C4)c32)c1F
• InChI: InChI=1S/C34H34ClF5N8O2/c1-33(45(2)3)17-46(18-33)32-29-30(48(44-43-29)20-11-14-47(19(15-20)10-13-41)25(49)9-6-12-36)22-16-23(34(38,39)40)26(27(37)28(22)42-32)21-7-5-8-24(35)31(21)50-4/h5-9,16,19-20H,10-12,14-15,17-18H2,1-4H3/b9-6+/t19-,20+/m1/s1
• InChIKey: JONIUPLRLPJYRW-XXGTVTCJSA-N
• XLogP: 6.58
• TPSA: 103.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.14
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile (CID 166466135) is 2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[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-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile is COc1c(Cl)cccc1-c1c(C(F)(F)F)cc2c(nc(N3CC(C)(N(C)C)C3)c3nnn([C@H]4CCN(C(=O)/C=C/CF)[C@H](CC#N)C4)c32)c1F.

What is the InChIKey of 2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

The InChIKey is JONIUPLRLPJYRW-XXGTVTCJSA-N. The full InChI is InChI=1S/C34H34ClF5N8O2/c1-33(45(2)3)17-46(18-33)32-29-30(48(44-43-29)20-11-14-47(19(15-20)10-13-41)25(49)9-6-12-36)22-16-23(34(38,39)40)26(27(37)28(22)42-32)21-7-5-8-24(35)31(21)50-4/h5-9,16,19-20H,10-12,14-15,17-18H2,1-4H3/b9-6+/t19-,20+/m1/s1.

What are the key properties of 2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile has a molecular weight of 717.14 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[7-(3-chloro-2-methoxyphenyl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-(trifluoromethyl)triazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 166466135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).