6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

C24H23ClF4N8O3 — CID 67055502

About 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid

6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67055502) has the molecular formula C24H23ClF4N8O3 and a molecular weight of 582.95 g/mol. Its IUPAC name is 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 67055502
• Molecular Formula: C24H23ClF4N8O3
• Molecular Weight: 582.95 g/mol
• Exact Mass: 582.15
• IUPAC Name: 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Fc1c(Cl)cccc1OC1CCC(Cc2cccc(Nc3ccn[nH]3)n2)(c2nn[nH]n2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H22ClFN8O.C2HF3O2/c23-16-4-2-5-17(20(16)24)33-15-7-10-22(11-8-15,21-29-31-32-30-21)13-14-3-1-6-18(26-14)27-19-9-12-25-28-19;3-2(4,5)1(6)7/h1-6,9,12,15H,7-8,10-11,13H2,(H2,25,26,27,28)(H,29,30,31,32);(H,6,7)
• InChIKey: MZIRPCLONCUUCS-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 154.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.95
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid (CID 67055502) is 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is Fc1c(Cl)cccc1OC1CCC(Cc2cccc(Nc3ccn[nH]3)n2)(c2nn[nH]n2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is MZIRPCLONCUUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN8O.C2HF3O2/c23-16-4-2-5-17(20(16)24)33-15-7-10-22(11-8-15,21-29-31-32-30-21)13-14-3-1-6-18(26-14)27-19-9-12-25-28-19;3-2(4,5)1(6)7/h1-6,9,12,15H,7-8,10-11,13H2,(H2,25,26,27,28)(H,29,30,31,32);(H,6,7).

What are the key properties of 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid?

6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 582.95 g/mol, XLogP of 4.99, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(3-chloro-2-fluorophenoxy)-1-(2H-tetrazol-5-yl)cyclohexyl]methyl]-N-(1H-pyrazol-5-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67055502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).