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

C58H53F9N6O7 — CID 167543701

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

[(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 167543701) has the molecular formula C58H53F9N6O7 and a molecular weight of 1117.08 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;2,2,2-trifluoroacetaldehyde;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

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;2,2,2-trifluoroacetaldehyde;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 167543701
• Molecular Formula: C58H53F9N6O7
• Molecular Weight: 1117.08 g/mol
• Exact Mass: 1116.38
• 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;2,2,2-trifluoroacetaldehyde;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
• SMILES: C[C@H](OC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1)c1ccccc1.O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12.O=CC(F)(F)F
• InChI: InChI=1S/C32H30F3N3O3.C24H22F3N3O3.C2HF3O/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;25-24(26,27)17-5-3-14(4-6-17)8-15-2-1-7-30-20(15)19(13-28-30)21(31)29-18-11-23(12-18)9-16(10-23)22(32)33;3-2(4,5)1-6/h2-13,19-20,24,26H,14-18H2,1H3,(H,37,39);1-7,13,16,18H,8-12H2,(H,29,31)(H,32,33);1H/t20-,24?,26?,31?;;/m0../s1
• InChIKey: BNGKTFHDMNBCMB-CNIGGRBUSA-N
• XLogP: 11.60
• TPSA: 173.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.08
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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;2,2,2-trifluoroacetaldehyde;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

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;2,2,2-trifluoroacetaldehyde;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 167543701) is [(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

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;2,2,2-trifluoroacetaldehyde;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

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;2,2,2-trifluoroacetaldehyde;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is C[C@H](OC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1)c1ccccc1.O=C(NC1CC2(C1)CC(C(=O)O)C2)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12.O=CC(F)(F)F.

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;2,2,2-trifluoroacetaldehyde;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

The InChIKey is BNGKTFHDMNBCMB-CNIGGRBUSA-N. The full InChI is InChI=1S/C32H30F3N3O3.C24H22F3N3O3.C2HF3O/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;25-24(26,27)17-5-3-14(4-6-17)8-15-2-1-7-30-20(15)19(13-28-30)21(31)29-18-11-23(12-18)9-16(10-23)22(32)33;3-2(4,5)1-6/h2-13,19-20,24,26H,14-18H2,1H3,(H,37,39);1-7,13,16,18H,8-12H2,(H,29,31)(H,32,33);1H/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;2,2,2-trifluoroacetaldehyde;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?

[(1S)-1-phenylethyl] 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 1117.08 g/mol, XLogP of 11.60, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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;2,2,2-trifluoroacetaldehyde;2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 167543701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).