ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

C26H26F3N3O3 — CID 155390827

IUPACethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCCOC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5cccc(C(F)(F)F)c5)c34)C2)C1
InChIInChI=1S/C26H26F3N3O3/c1-2-35-24(34)18-11-25(12-18)13-20(14-25)31-23(33)21-15-30-32-8-4-6-17(22(21)32)9-16-5-3-7-19(10-16)26(27,28)29/h3-8,10,15,18,20H,2,9,11-14H2,1H3,(H,31,33)
InChIKeyHHFLPYNNMBJFTE-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.80
Rot. Bonds6

About ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 155390827) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID155390827
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Nameethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCCOC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5cccc(C(F)(F)F)c5)c34)C2)C1
InChIInChI=1S/C26H26F3N3O3/c1-2-35-24(34)18-11-25(12-18)13-20(14-25)31-23(33)21-15-30-32-8-4-6-17(22(21)32)9-16-5-3-7-19(10-16)26(27,28)29/h3-8,10,15,18,20H,2,9,11-14H2,1H3,(H,31,33)
InChIKeyHHFLPYNNMBJFTE-UHFFFAOYSA-N
XLogP4.80
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 155390827) is ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is CCOC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5cccc(C(F)(F)F)c5)c34)C2)C1.
What is the InChIKey of ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is HHFLPYNNMBJFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-2-35-24(34)18-11-25(12-18)13-20(14-25)31-23(33)21-15-30-32-8-4-6-17(22(21)32)9-16-5-3-7-19(10-16)26(27,28)29/h3-8,10,15,18,20H,2,9,11-14H2,1H3,(H,31,33).
What are the key properties of ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 485.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155390827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).