2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile

C29H29F2N3O2 — CID 69353022

About 2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile

2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile (PubChem CID 69353022) has the molecular formula C29H29F2N3O2 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile
• PubChem CID: 69353022
• Molecular Formula: C29H29F2N3O2
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.22
• IUPAC Name: 2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC#Cc4cccc(F)c4C#N)C[C@@H]3CO)c2c1
• InChI: InChI=1S/C29H29F2N3O2/c1-36-23-8-10-29-25(16-23)24(11-13-33-29)28(31)9-7-20-12-15-34(18-22(20)19-35)14-3-5-21-4-2-6-27(30)26(21)17-32/h2,4,6,8,10-11,13,16,20,22,28,35H,7,9,12,14-15,18-19H2,1H3/t20-,22-,28+/m1/s1
• InChIKey: CQJHUXKBQZRVLF-SAFLGMMZSA-N
• XLogP: 5.03
• TPSA: 69.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile?

The IUPAC name of 2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile (CID 69353022) is 2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile.

What is the SMILES notation for 2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile?

The canonical SMILES for 2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CC#Cc4cccc(F)c4C#N)C[C@@H]3CO)c2c1.

What is the InChIKey of 2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile?

The InChIKey is CQJHUXKBQZRVLF-SAFLGMMZSA-N. The full InChI is InChI=1S/C29H29F2N3O2/c1-36-23-8-10-29-25(16-23)24(11-13-33-29)28(31)9-7-20-12-15-34(18-22(20)19-35)14-3-5-21-4-2-6-27(30)26(21)17-32/h2,4,6,8,10-11,13,16,20,22,28,35H,7,9,12,14-15,18-19H2,1H3/t20-,22-,28+/m1/s1.

What are the key properties of 2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile?

2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile has a molecular weight of 489.57 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[3-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-3-(hydroxymethyl)piperidin-1-yl]prop-1-ynyl]benzonitrile is sourced from PubChem (CID 69353022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).