2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile

C39H39F2N7O2 — CID 166843056

About 2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile

2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile (PubChem CID 166843056) has the molecular formula C39H39F2N7O2 and a molecular weight of 675.78 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile
• PubChem CID: 166843056
• Molecular Formula: C39H39F2N7O2
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.31
• IUPAC Name: 2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile
• SMILES: C=C/C=C\c1cccc(-c2c(C)cc3c(nc(O[C@@H](C)[C@@H]4CCCN4C)c4cnn([C@H]5CCN(C(=O)C(=C)F)[C@H](CC#N)C5)c43)c2F)c1C#N
• InChI: InChI=1S/C39H39F2N7O2/c1-6-7-10-26-11-8-12-29(31(26)21-43)34-23(2)19-30-36(35(34)41)45-38(50-25(4)33-13-9-17-46(33)5)32-22-44-48(37(30)32)28-15-18-47(39(49)24(3)40)27(20-28)14-16-42/h6-8,10-12,19,22,25,27-28,33H,1,3,9,13-15,17-18,20H2,2,4-5H3/b10-7-/t25-,27+,28-,33-/m0/s1
• InChIKey: XDRNTOOXTBTRLV-GACYFGSWSA-N
• XLogP: 7.56
• TPSA: 111.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile?

The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile (CID 166843056) is 2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile.

What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile?

The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile is C=C/C=C\c1cccc(-c2c(C)cc3c(nc(O[C@@H](C)[C@@H]4CCCN4C)c4cnn([C@H]5CCN(C(=O)C(=C)F)[C@H](CC#N)C5)c43)c2F)c1C#N.

What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile?

The InChIKey is XDRNTOOXTBTRLV-GACYFGSWSA-N. The full InChI is InChI=1S/C39H39F2N7O2/c1-6-7-10-26-11-8-12-29(31(26)21-43)34-23(2)19-30-36(35(34)41)45-38(50-25(4)33-13-9-17-46(33)5)32-22-44-48(37(30)32)28-15-18-47(39(49)24(3)40)27(20-28)14-16-42/h6-8,10-12,19,22,25,27-28,33H,1,3,9,13-15,17-18,20H2,2,4-5H3/b10-7-/t25-,27+,28-,33-/m0/s1.

What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile?

2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile has a molecular weight of 675.78 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-buta-1,3-dienyl]-6-[1-[(2S,4S)-2-(cyanomethyl)-1-(2-fluoroprop-2-enoyl)piperidin-4-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrazolo[4,5-c]quinolin-7-yl]benzonitrile is sourced from PubChem (CID 166843056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).