8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile

C39H37F2N7O2 — CID 156892121

About 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile

8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile (PubChem CID 156892121) has the molecular formula C39H37F2N7O2 and a molecular weight of 673.77 g/mol. Its IUPAC name is 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile
• PubChem CID: 156892121
• Molecular Formula: C39H37F2N7O2
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.30
• IUPAC Name: 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile
• SMILES: Cc1cc2c(nc(OC[C@@H]3CCCN3C)c3cnn([C@H]4CCN(C(=O)/C=C/CF)[C@H](CC#N)C4)c32)c(F)c1-c1cccc2cccc(C#N)c12
• InChI: InChI=1S/C39H37F2N7O2/c1-24-19-31-37(36(41)34(24)30-11-4-8-25-7-3-9-26(21-43)35(25)30)45-39(50-23-29-10-6-17-46(29)2)32-22-44-48(38(31)32)28-14-18-47(27(20-28)13-16-42)33(49)12-5-15-40/h3-5,7-9,11-12,19,22,27-29H,6,10,13-15,17-18,20,23H2,1-2H3/b12-5+/t27-,28+,29+/m1/s1
• InChIKey: UYVCSKJQXYGWOO-LAHPAIHNSA-N
• XLogP: 7.17
• TPSA: 111.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	7.17
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 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile?

The IUPAC name of 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile (CID 156892121) is 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]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-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile is Cc1cc2c(nc(OC[C@@H]3CCCN3C)c3cnn([C@H]4CCN(C(=O)/C=C/CF)[C@H](CC#N)C4)c32)c(F)c1-c1cccc2cccc(C#N)c12.

What is the InChIKey of 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile?

The InChIKey is UYVCSKJQXYGWOO-LAHPAIHNSA-N. The full InChI is InChI=1S/C39H37F2N7O2/c1-24-19-31-37(36(41)34(24)30-11-4-8-25-7-3-9-26(21-43)35(25)30)45-39(50-23-29-10-6-17-46(29)2)32-22-44-48(38(31)32)28-14-18-47(27(20-28)13-16-42)33(49)12-5-15-40/h3-5,7-9,11-12,19,22,27-29H,6,10,13-15,17-18,20,23H2,1-2H3/b12-5+/t27-,28+,29+/m1/s1.

What are the key properties of 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile?

8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile has a molecular weight of 673.77 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[(2S,4S)-2-(cyanomethyl)-1-[(E)-4-fluorobut-2-enoyl]piperidin-4-yl]-6-fluoro-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrazolo[4,5-c]quinolin-7-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 156892121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).