6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

C24H23ClF3N5O2 — CID 59410702

About 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 59410702) has the molecular formula C24H23ClF3N5O2 and a molecular weight of 505.93 g/mol. Its IUPAC name is 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
• PubChem CID: 59410702
• Molecular Formula: C24H23ClF3N5O2
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.15
• IUPAC Name: 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
• SMILES: Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(C(=O)CCl)CC4)c(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C24H23ClF3N5O2/c1-32-14-30-23-19(13-29)31-18(11-20(23)32)16-2-3-21(17(10-16)24(26,27)28)35-9-6-15-4-7-33(8-5-15)22(34)12-25/h2-3,10-11,14-15H,4-9,12H2,1H3
• InChIKey: FOLBQRFCPHSCKA-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 84.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?

The IUPAC name of 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (CID 59410702) is 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.

What is the SMILES notation for 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?

The canonical SMILES for 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(C(=O)CCl)CC4)c(C(F)(F)F)c3)cc21.

What is the InChIKey of 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?

The InChIKey is FOLBQRFCPHSCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2/c1-32-14-30-23-19(13-29)31-18(11-20(23)32)16-2-3-21(17(10-16)24(26,27)28)35-9-6-15-4-7-33(8-5-15)22(34)12-25/h2-3,10-11,14-15H,4-9,12H2,1H3.

What are the key properties of 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?

6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 505.93 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[1-(2-chloroacetyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 59410702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).