ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate

C26H28F3N3O3 — CID 155390713

IUPACethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1
InChIInChI=1S/C26H28F3N3O3/c1-2-35-23(33)15-18-7-11-21(12-8-18)31-25(34)22-16-30-32-13-3-4-19(24(22)32)14-17-5-9-20(10-6-17)26(27,28)29/h3-6,9-10,13,16,18,21H,2,7-8,11-12,14-15H2,1H3,(H,31,34)
InChIKeyLYSGJBDNSCSWPE-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.19
Rot. Bonds7

About ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate

ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate (PubChem CID 155390713) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate
PubChem CID155390713
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Nameethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1
InChIInChI=1S/C26H28F3N3O3/c1-2-35-23(33)15-18-7-11-21(12-8-18)31-25(34)22-16-30-32-13-3-4-19(24(22)32)14-17-5-9-20(10-6-17)26(27,28)29/h3-6,9-10,13,16,18,21H,2,7-8,11-12,14-15H2,1H3,(H,31,34)
InChIKeyLYSGJBDNSCSWPE-UHFFFAOYSA-N
XLogP5.19
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate (CID 155390713) is ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate is CCOC(=O)CC1CCC(NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)CC1.
What is the InChIKey of ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate?
The InChIKey is LYSGJBDNSCSWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-2-35-23(33)15-18-7-11-21(12-8-18)31-25(34)22-16-30-32-13-3-4-19(24(22)32)14-17-5-9-20(10-6-17)26(27,28)29/h3-6,9-10,13,16,18,21H,2,7-8,11-12,14-15H2,1H3,(H,31,34).
What are the key properties of ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate?
ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 487.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 155390713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).