8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile

C41H42FN7O3 — CID 156892294

About 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile

8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile (PubChem CID 156892294) has the molecular formula C41H42FN7O3 and a molecular weight of 699.83 g/mol. Its IUPAC name is 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile
• PubChem CID: 156892294
• Molecular Formula: C41H42FN7O3
• Molecular Weight: 699.83 g/mol
• Exact Mass: 699.33
• IUPAC Name: 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile
• SMILES: COC/C=C/C(=O)N1CC[C@H](n2ncc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6cccc(C#N)c56)c(C)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C41H42FN7O3/c1-25-21-32-39(38(42)36(25)31-12-6-10-27-9-5-11-28(23-44)37(27)31)46-41(52-26(2)34-13-7-18-47(34)3)33-24-45-49(40(32)33)30-16-19-48(29(22-30)15-17-43)35(50)14-8-20-51-4/h5-6,8-12,14,21,24,26,29-30,34H,7,13,15-16,18-20,22H2,1-4H3/b14-8+/t26-,29+,30-,34-/m0/s1
• InChIKey: MWKRVUSTGBJOHW-GDWOAYRCSA-N
• XLogP: 7.23
• TPSA: 120.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.83
LogP ≤ 5	7.23
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 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile?

The IUPAC name of 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile (CID 156892294) is 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile.

What is the SMILES notation for 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile?

The canonical SMILES for 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile is COC/C=C/C(=O)N1CC[C@H](n2ncc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6cccc(C#N)c56)c(C)cc4c32)C[C@H]1CC#N.

What is the InChIKey of 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile?

The InChIKey is MWKRVUSTGBJOHW-GDWOAYRCSA-N. The full InChI is InChI=1S/C41H42FN7O3/c1-25-21-32-39(38(42)36(25)31-12-6-10-27-9-5-11-28(23-44)37(27)31)46-41(52-26(2)34-13-7-18-47(34)3)33-24-45-49(40(32)33)30-16-19-48(29(22-30)15-17-43)35(50)14-8-20-51-4/h5-6,8-12,14,21,24,26,29-30,34H,7,13,15-16,18-20,22H2,1-4H3/b14-8+/t26-,29+,30-,34-/m0/s1.

What are the key properties of 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile?

8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile has a molecular weight of 699.83 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-methoxybut-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]naphthalene-1-carbonitrile is sourced from PubChem (CID 156892294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).