2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C34H38FN5O2 — CID 167139729

About 2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167139729) has the molecular formula C34H38FN5O2 and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167139729
• Molecular Formula: C34H38FN5O2
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.30
• IUPAC Name: 2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2cc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4C(C)CC5)c(F)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C34H38FN5O2/c1-4-33(41)40-16-15-39(20-24(40)12-13-36)31-19-32(42-21-25-8-6-14-38(25)3)37-30-18-27(29(35)17-28(30)31)26-9-5-7-23-11-10-22(2)34(23)26/h4-5,7,9,17-19,22,24-25H,1,6,8,10-12,14-16,20-21H2,2-3H3/t22?,24-,25-/m0/s1
• InChIKey: DHTSOTBWHINOQH-GARJWBAXSA-N
• XLogP: 5.68
• TPSA: 72.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167139729) is 2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2cc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4C(C)CC5)c(F)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is DHTSOTBWHINOQH-GARJWBAXSA-N. The full InChI is InChI=1S/C34H38FN5O2/c1-4-33(41)40-16-15-39(20-24(40)12-13-36)31-19-32(42-21-25-8-6-14-38(25)3)37-30-18-27(29(35)17-28(30)31)26-9-5-7-23-11-10-22(2)34(23)26/h4-5,7,9,17-19,22,24-25H,1,6,8,10-12,14-16,20-21H2,2-3H3/t22?,24-,25-/m0/s1.

What are the key properties of 2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 567.71 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[6-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167139729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).