methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate

C27H24ClF3N2O5 — CID 59508620

About methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate

methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate (PubChem CID 59508620) has the molecular formula C27H24ClF3N2O5 and a molecular weight of 548.95 g/mol. Its IUPAC name is methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate
• PubChem CID: 59508620
• Molecular Formula: C27H24ClF3N2O5
• Molecular Weight: 548.95 g/mol
• Exact Mass: 548.13
• IUPAC Name: methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate
• SMILES: COC(=O)c1ccc(COc2ccc(C(C)C(O)(c3cnn4ccccc34)C(F)(F)F)c(Cl)c2)c(OC)c1
• InChI: InChI=1S/C27H24ClF3N2O5/c1-16(26(35,27(29,30)31)21-14-32-33-11-5-4-6-23(21)33)20-10-9-19(13-22(20)28)38-15-18-8-7-17(25(34)37-3)12-24(18)36-2/h4-14,16,35H,15H2,1-3H3
• InChIKey: QJDMOPZQKSFRMC-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 82.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate?

The IUPAC name of methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate (CID 59508620) is methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate.

What is the SMILES notation for methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate?

The canonical SMILES for methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate is COC(=O)c1ccc(COc2ccc(C(C)C(O)(c3cnn4ccccc34)C(F)(F)F)c(Cl)c2)c(OC)c1.

What is the InChIKey of methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate?

The InChIKey is QJDMOPZQKSFRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N2O5/c1-16(26(35,27(29,30)31)21-14-32-33-11-5-4-6-23(21)33)20-10-9-19(13-22(20)28)38-15-18-8-7-17(25(34)37-3)12-24(18)36-2/h4-14,16,35H,15H2,1-3H3.

What are the key properties of methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate?

methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate has a molecular weight of 548.95 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-pyrazolo[1,5-a]pyridin-3-ylbutan-2-yl)phenoxy]methyl]-3-methoxybenzoate is sourced from PubChem (CID 59508620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).