2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine

C27H25Cl2N3 — CID 156786815

About 2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine

2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine (PubChem CID 156786815) has the molecular formula C27H25Cl2N3 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
• PubChem CID: 156786815
• Molecular Formula: C27H25Cl2N3
• Molecular Weight: 462.42 g/mol
• Exact Mass: 461.14
• IUPAC Name: 2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
• SMILES: Clc1ccc2c(c1)CC(N1CCc3nc(-c4ccc(C#CC5CC5)cc4Cl)[nH]c3C1)CC2
• InChI: InChI=1S/C27H25Cl2N3/c28-21-8-6-19-7-9-22(15-20(19)14-21)32-12-11-25-26(16-32)31-27(30-25)23-10-5-18(13-24(23)29)4-3-17-1-2-17/h5-6,8,10,13-14,17,22H,1-2,7,9,11-12,15-16H2,(H,30,31)
• InChIKey: YJZAETHPCJJXMW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 31.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.42
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine?

The IUPAC name of 2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine (CID 156786815) is 2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine?

The canonical SMILES for 2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine is Clc1ccc2c(c1)CC(N1CCc3nc(-c4ccc(C#CC5CC5)cc4Cl)[nH]c3C1)CC2.

What is the InChIKey of 2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine?

The InChIKey is YJZAETHPCJJXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3/c28-21-8-6-19-7-9-22(15-20(19)14-21)32-12-11-25-26(16-32)31-27(30-25)23-10-5-18(13-24(23)29)4-3-17-1-2-17/h5-6,8,10,13-14,17,22H,1-2,7,9,11-12,15-16H2,(H,30,31).

What are the key properties of 2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine?

2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine has a molecular weight of 462.42 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-(2-cyclopropylethynyl)phenyl]-5-(7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine is sourced from PubChem (CID 156786815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).