2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde

C62H57F3N8O8 — CID 167666084

IUPAC2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESC[C@H](OC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5cc6ccccc6cn5)c34)C2)C1)c1ccccc1.O=C(NC1CC2(C1)CC(C(=O)OO)C2)c1cnn2cccc(Cc3cc4ccccc4cn3)c12.O=CC(F)(F)F
InChIInChI=1S/C34H32N4O3.C26H24N4O4.C2HF3O/c1-22(23-8-3-2-4-9-23)41-33(40)27-16-34(17-27)18-29(19-34)37-32(39)30-21-36-38-13-7-12-25(31(30)38)15-28-14-24-10-5-6-11-26(24)20-35-28;31-24(29-21-12-26(13-21)10-19(11-26)25(32)34-33)22-15-28-30-7-3-6-17(23(22)30)9-20-8-16-4-1-2-5-18(16)14-27-20;3-2(4,5)1-6/h2-14,20-22,27,29H,15-19H2,1H3,(H,37,39);1-8,14-15,19,21,33H,9-13H2,(H,29,31);1H/t22-,27?,29?,34?;;/m0../s1
InChIKeySQVBHHALIRQGNV-IGCMVSLXSA-N
MW1099.18 g/mol
LogP10.59
Rot. Bonds12

About 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde

2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 167666084) has the molecular formula C62H57F3N8O8 and a molecular weight of 1099.18 g/mol. Its IUPAC name is 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde
PubChem CID167666084
Molecular FormulaC62H57F3N8O8
Molecular Weight1099.18 g/mol
Exact Mass1098.43
IUPAC Name2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESC[C@H](OC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5cc6ccccc6cn5)c34)C2)C1)c1ccccc1.O=C(NC1CC2(C1)CC(C(=O)OO)C2)c1cnn2cccc(Cc3cc4ccccc4cn3)c12.O=CC(F)(F)F
InChIInChI=1S/C34H32N4O3.C26H24N4O4.C2HF3O/c1-22(23-8-3-2-4-9-23)41-33(40)27-16-34(17-27)18-29(19-34)37-32(39)30-21-36-38-13-7-12-25(31(30)38)15-28-14-24-10-5-6-11-26(24)20-35-28;31-24(29-21-12-26(13-21)10-19(11-26)25(32)34-33)22-15-28-30-7-3-6-17(23(22)30)9-20-8-16-4-1-2-5-18(16)14-27-20;3-2(4,5)1-6/h2-14,20-22,27,29H,15-19H2,1H3,(H,37,39);1-8,14-15,19,21,33H,9-13H2,(H,29,31);1H/t22-,27?,29?,34?;;/m0../s1
InChIKeySQVBHHALIRQGNV-IGCMVSLXSA-N
XLogP10.59
TPSA208.48 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.18
LogP ≤ 510.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

[(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
1-Phenylethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 155391271
Ethyl 2-(4-aminocyclohexyl)acetate;ethyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;methane;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 167535965
[(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
methyl 4-[(1S)-1-aminoethyl]benzoate;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 167553153
methyl 4-[(1R)-1-aminoethyl]benzoate;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 167553154
Carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methane;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 167579841
[(1S)-1-phenylethyl] 2-aminospiro[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;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 167580228
sodium;methanol;methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
CID 167602744
Sodium;ethyl 2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;methanol;2-[[4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid;hydroxide
CID 167610576
Carbon dioxide;6-ethylspiro[3.3]heptan-2-amine;ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 167618730
sodium;methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate;4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid;hydroxide
CID 167664556

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde (CID 167666084) is 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde is C[C@H](OC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5cc6ccccc6cn5)c34)C2)C1)c1ccccc1.O=C(NC1CC2(C1)CC(C(=O)OO)C2)c1cnn2cccc(Cc3cc4ccccc4cn3)c12.O=CC(F)(F)F.
What is the InChIKey of 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde?
The InChIKey is SQVBHHALIRQGNV-IGCMVSLXSA-N. The full InChI is InChI=1S/C34H32N4O3.C26H24N4O4.C2HF3O/c1-22(23-8-3-2-4-9-23)41-33(40)27-16-34(17-27)18-29(19-34)37-32(39)30-21-36-38-13-7-12-25(31(30)38)15-28-14-24-10-5-6-11-26(24)20-35-28;31-24(29-21-12-26(13-21)10-19(11-26)25(32)34-33)22-15-28-30-7-3-6-17(23(22)30)9-20-8-16-4-1-2-5-18(16)14-27-20;3-2(4,5)1-6/h2-14,20-22,27,29H,15-19H2,1H3,(H,37,39);1-8,14-15,19,21,33H,9-13H2,(H,29,31);1H/t22-,27?,29?,34?;;/m0../s1.
What are the key properties of 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde?
2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1099.18 g/mol, XLogP of 10.59, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboperoxoic acid;[(1S)-1-phenylethyl] 2-[[4-(isoquinolin-3-ylmethyl)pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167666084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).