2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile

C36H36Cl2F2N8O — CID 163939464

About 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile (PubChem CID 163939464) has the molecular formula C36H36Cl2F2N8O and a molecular weight of 705.64 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile
• PubChem CID: 163939464
• Molecular Formula: C36H36Cl2F2N8O
• Molecular Weight: 705.64 g/mol
• Exact Mass: 704.24
• IUPAC Name: 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile
• SMILES: Cc1c(Cl)cc2c(c1-c1c(Cl)cc3c(nc(N4CC(C)(N(C)C)C4)c4cnn([C@H]5CCN(C(=O)/C=C/CF)[C@H](CC#N)C5)c43)c1F)C=NC2
• InChI: InChI=1S/C36H36Cl2F2N8O/c1-20-27(37)12-21-15-42-16-25(21)30(20)31-28(38)14-24-33(32(31)40)44-35(46-18-36(2,19-46)45(3)4)26-17-43-48(34(24)26)23-8-11-47(22(13-23)7-10-41)29(49)6-5-9-39/h5-6,12,14,16-17,22-23H,7-9,11,13,15,18-19H2,1-4H3/b6-5+/t22-,23+/m1/s1
• InChIKey: RPTFPIAGUVKSEP-FLZAOOQOSA-N
• XLogP: 7.05
• TPSA: 93.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.64
LogP ≤ 5	7.05
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-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile (CID 163939464) is 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[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-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile is Cc1c(Cl)cc2c(c1-c1c(Cl)cc3c(nc(N4CC(C)(N(C)C)C4)c4cnn([C@H]5CCN(C(=O)/C=C/CF)[C@H](CC#N)C5)c43)c1F)C=NC2.

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

The InChIKey is RPTFPIAGUVKSEP-FLZAOOQOSA-N. The full InChI is InChI=1S/C36H36Cl2F2N8O/c1-20-27(37)12-21-15-42-16-25(21)30(20)31-28(38)14-24-33(32(31)40)44-35(46-18-36(2,19-46)45(3)4)26-17-43-48(34(24)26)23-8-11-47(22(13-23)7-10-41)29(49)6-5-9-39/h5-6,12,14,16-17,22-23H,7-9,11,13,15,18-19H2,1-4H3/b6-5+/t22-,23+/m1/s1.

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

2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile has a molecular weight of 705.64 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[8-chloro-7-(6-chloro-5-methyl-1H-isoindol-4-yl)-4-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoropyrazolo[4,5-c]quinolin-1-yl]-1-[(E)-4-fluorobut-2-enoyl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 163939464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).