2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H33FN6O2S — CID 169323417

About 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 169323417) has the molecular formula C34H33FN6O2S and a molecular weight of 608.74 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 169323417
• Molecular Formula: C34H33FN6O2S
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.24
• IUPAC Name: 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2c(CC#N)c(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5sccc45)ccc23)C[C@@H]1CC#N
• InChI: InChI=1S/C34H33FN6O2S/c1-22(35)34(42)41-17-16-40(20-24(41)10-13-36)32-28-9-8-23(26-6-3-7-31-27(26)12-18-44-31)19-30(28)38-33(29(32)11-14-37)43-21-25-5-4-15-39(25)2/h3,6-9,12,18-19,24-25H,1,4-5,10-11,15-17,20-21H2,2H3/t24-,25-/m0/s1
• InChIKey: FDEREIHCPODRKA-DQEYMECFSA-N
• XLogP: 6.07
• TPSA: 96.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	6.07
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 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 169323417) is 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2c(CC#N)c(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5sccc45)ccc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is FDEREIHCPODRKA-DQEYMECFSA-N. The full InChI is InChI=1S/C34H33FN6O2S/c1-22(35)34(42)41-17-16-40(20-24(41)10-13-36)32-28-9-8-23(26-6-3-7-31-27(26)12-18-44-31)19-30(28)38-33(29(32)11-14-37)43-21-25-5-4-15-39(25)2/h3,6-9,12,18-19,24-25H,1,4-5,10-11,15-17,20-21H2,2H3/t24-,25-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 608.74 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169323417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).