2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine

C21H20Cl2F3N5 — CID 137159583

About 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine

2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine (PubChem CID 137159583) has the molecular formula C21H20Cl2F3N5 and a molecular weight of 470.33 g/mol. Its IUPAC name is 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine
• PubChem CID: 137159583
• Molecular Formula: C21H20Cl2F3N5
• Molecular Weight: 470.33 g/mol
• Exact Mass: 469.10
• IUPAC Name: 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine
• SMILES: Cn1nc(C(C)(C)C)c(Cl)c1-c1nc2nc(C3=C(C(F)(F)F)C=CCC3)cc(Cl)c2[nH]1
• InChI: InChI=1S/C21H20Cl2F3N5/c1-20(2,3)17-14(23)16(31(4)30-17)19-28-15-12(22)9-13(27-18(15)29-19)10-7-5-6-8-11(10)21(24,25)26/h6,8-9H,5,7H2,1-4H3,(H,27,28,29)
• InChIKey: CYKWEXDTOQYSRL-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.33
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine (CID 137159583) is 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine is Cn1nc(C(C)(C)C)c(Cl)c1-c1nc2nc(C3=C(C(F)(F)F)C=CCC3)cc(Cl)c2[nH]1.

What is the InChIKey of 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine?

The InChIKey is CYKWEXDTOQYSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N5/c1-20(2,3)17-14(23)16(31(4)30-17)19-28-15-12(22)9-13(27-18(15)29-19)10-7-5-6-8-11(10)21(24,25)26/h6,8-9H,5,7H2,1-4H3,(H,27,28,29).

What are the key properties of 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine?

2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 470.33 g/mol, XLogP of 6.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-7-chloro-5-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 137159583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).