4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile

C34H35FN6O2S — CID 167139352

About 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile (PubChem CID 167139352) has the molecular formula C34H35FN6O2S and a molecular weight of 610.76 g/mol. Its IUPAC name is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile
• PubChem CID: 167139352
• Molecular Formula: C34H35FN6O2S
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.25
• IUPAC Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4SCCC5)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C34H35FN6O2S/c1-3-29(42)41-17-16-40(20-23(41)13-14-36)32-27-12-11-25(26-10-4-7-22-8-6-18-44-33(22)26)30(35)31(27)38-34(28(32)19-37)43-21-24-9-5-15-39(24)2/h3-4,7,10-12,23-24H,1,5-6,8-9,13,15-18,20-21H2,2H3/t23-,24-/m0/s1
• InChIKey: OMLAIQOMKXFUCF-ZEQRLZLVSA-N
• XLogP: 5.54
• TPSA: 96.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	5.54
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 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The IUPAC name of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile (CID 167139352) is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The canonical SMILES for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4SCCC5)ccc23)C[C@@H]1CC#N.

What is the InChIKey of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

The InChIKey is OMLAIQOMKXFUCF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C34H35FN6O2S/c1-3-29(42)41-17-16-40(20-23(41)13-14-36)32-27-12-11-25(26-10-4-7-22-8-6-18-44-33(22)26)30(35)31(27)38-34(28(32)19-37)43-21-24-9-5-15-39(24)2/h3-4,7,10-12,23-24H,1,5-6,8-9,13,15-18,20-21H2,2H3/t23-,24-/m0/s1.

What are the key properties of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile?

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile has a molecular weight of 610.76 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 167139352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).