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

C39H36FN7O2 — CID 156892151

About 8-[1-[(2S,4S)-1-but-2-ynoyl-2-(cyanomethyl)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)-1-but-2-ynoyl-2-(cyanomethyl)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 156892151) has the molecular formula C39H36FN7O2 and a molecular weight of 653.76 g/mol. Its IUPAC name is 8-[1-[(2S,4S)-1-but-2-ynoyl-2-(cyanomethyl)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)-1-but-2-ynoyl-2-(cyanomethyl)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: 156892151
• Molecular Formula: C39H36FN7O2
• Molecular Weight: 653.76 g/mol
• Exact Mass: 653.29
• IUPAC Name: 8-[1-[(2S,4S)-1-but-2-ynoyl-2-(cyanomethyl)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: CC#CC(=O)N1CC[C@H](n2ncc3c(OC[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6cccc(C#N)c56)c(C)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C39H36FN7O2/c1-4-8-33(48)46-18-15-28(20-27(46)14-16-41)47-38-31-19-24(2)34(30-13-6-10-25-9-5-11-26(21-42)35(25)30)36(40)37(31)44-39(32(38)22-43-47)49-23-29-12-7-17-45(29)3/h5-6,9-11,13,19,22,27-29H,7,12,14-15,17-18,20,23H2,1-3H3/t27-,28+,29+/m1/s1
• InChIKey: NNTIXSPTAFRLFS-ULNSLHSMSA-N
• XLogP: 6.67
• TPSA: 111.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(2S,4S)-1-but-2-ynoyl-2-(cyanomethyl)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)-1-but-2-ynoyl-2-(cyanomethyl)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 156892151) is 8-[1-[(2S,4S)-1-but-2-ynoyl-2-(cyanomethyl)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)-1-but-2-ynoyl-2-(cyanomethyl)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)-1-but-2-ynoyl-2-(cyanomethyl)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 CC#CC(=O)N1CC[C@H](n2ncc3c(OC[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)-1-but-2-ynoyl-2-(cyanomethyl)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 NNTIXSPTAFRLFS-ULNSLHSMSA-N. The full InChI is InChI=1S/C39H36FN7O2/c1-4-8-33(48)46-18-15-28(20-27(46)14-16-41)47-38-31-19-24(2)34(30-13-6-10-25-9-5-11-26(21-42)35(25)30)36(40)37(31)44-39(32(38)22-43-47)49-23-29-12-7-17-45(29)3/h5-6,9-11,13,19,22,27-29H,7,12,14-15,17-18,20,23H2,1-3H3/t27-,28+,29+/m1/s1.

What are the key properties of 8-[1-[(2S,4S)-1-but-2-ynoyl-2-(cyanomethyl)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)-1-but-2-ynoyl-2-(cyanomethyl)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 653.76 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[(2S,4S)-1-but-2-ynoyl-2-(cyanomethyl)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 156892151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).