2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

C29H31F2N7O — CID 159051830

About 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (PubChem CID 159051830) has the molecular formula C29H31F2N7O and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• PubChem CID: 159051830
• Molecular Formula: C29H31F2N7O
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.26
• IUPAC Name: 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• SMILES: Cc1cc2c(nc(OC[C@@H]3CCCN3C)c3nnn([C@H]4CCN[C@H](CC#N)C4)c32)c(F)c1-c1ccc(F)cc1
• InChI: InChI=1S/C29H31F2N7O/c1-17-14-23-26(25(31)24(17)18-5-7-19(30)8-6-18)34-29(39-16-22-4-3-13-37(22)2)27-28(23)38(36-35-27)21-10-12-33-20(15-21)9-11-32/h5-8,14,20-22,33H,3-4,9-10,12-13,15-16H2,1-2H3/t20-,21+,22+/m1/s1
• InChIKey: JXIYSNSTZUIYEO-FSSWDIPSSA-N
• XLogP: 4.91
• TPSA: 91.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (CID 159051830) is 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is Cc1cc2c(nc(OC[C@@H]3CCCN3C)c3nnn([C@H]4CCN[C@H](CC#N)C4)c32)c(F)c1-c1ccc(F)cc1.

What is the InChIKey of 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The InChIKey is JXIYSNSTZUIYEO-FSSWDIPSSA-N. The full InChI is InChI=1S/C29H31F2N7O/c1-17-14-23-26(25(31)24(17)18-5-7-19(30)8-6-18)34-29(39-16-22-4-3-13-37(22)2)27-28(23)38(36-35-27)21-10-12-33-20(15-21)9-11-32/h5-8,14,20-22,33H,3-4,9-10,12-13,15-16H2,1-2H3/t20-,21+,22+/m1/s1.

What are the key properties of 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile has a molecular weight of 531.61 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-4-[6-fluoro-7-(4-fluorophenyl)-8-methyl-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]triazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 159051830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).