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

C32H30F3N3O3 — CID 155391270

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

[(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 155391270) has the molecular formula C32H30F3N3O3 and a molecular weight of 561.60 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
• PubChem CID: 155391270
• Molecular Formula: C32H30F3N3O3
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.22
• IUPAC Name: [(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
• SMILES: C[C@H](OC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1)c1ccccc1
• InChI: InChI=1S/C32H30F3N3O3/c1-20(22-6-3-2-4-7-22)41-30(40)24-15-31(16-24)17-26(18-31)37-29(39)27-19-36-38-13-5-8-23(28(27)38)14-21-9-11-25(12-10-21)32(33,34)35/h2-13,19-20,24,26H,14-18H2,1H3,(H,37,39)/t20-,24?,26?,31?/m0/s1
• InChIKey: SZYJRYQXISIPDR-YZIAGYPDSA-N
• XLogP: 6.54
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?

The IUPAC name of [(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 155391270) is [(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

What is the SMILES notation for [(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?

The canonical SMILES for [(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is C[C@H](OC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1)c1ccccc1.

What is the InChIKey of [(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?

The InChIKey is SZYJRYQXISIPDR-YZIAGYPDSA-N. The full InChI is InChI=1S/C32H30F3N3O3/c1-20(22-6-3-2-4-7-22)41-30(40)24-15-31(16-24)17-26(18-31)37-29(39)27-19-36-38-13-5-8-23(28(27)38)14-21-9-11-25(12-10-21)32(33,34)35/h2-13,19-20,24,26H,14-18H2,1H3,(H,37,39)/t20-,24?,26?,31?/m0/s1.

What are the key properties of [(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?

[(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 561.60 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155391270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).