[(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

C64H62F6N6O7 — CID 167580228

IUPAC[(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
SMILESC[C@H](OC(=O)C1CC2(CC(N)C2)C1)c1ccccc1.C[C@H](OC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1)c1ccccc1.O=C(O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C32H30F3N3O3.C16H11F3N2O2.C16H21NO2/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;17-16(18,19)12-5-3-10(4-6-12)8-11-2-1-7-21-14(11)13(9-20-21)15(22)23;1-11(12-5-3-2-4-6-12)19-15(18)13-7-16(8-13)9-14(17)10-16/h2-13,19-20,24,26H,14-18H2,1H3,(H,37,39);1-7,9H,8H2,(H,22,23);2-6,11,13-14H,7-10,17H2,1H3/t20-,24?,26?,31?;;11-,13?,14?,16?/m0.0/s1
InChIKeyHBWOSXZBGSEQPX-PJENXCNUSA-N
MW1141.22 g/mol
LogP12.99
Rot. Bonds13

About [(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

[(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 (PubChem CID 167580228) has the molecular formula C64H62F6N6O7 and a molecular weight of 1141.22 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID167580228
Molecular FormulaC64H62F6N6O7
Molecular Weight1141.22 g/mol
Exact Mass1140.46
IUPAC Name[(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
SMILESC[C@H](OC(=O)C1CC2(CC(N)C2)C1)c1ccccc1.C[C@H](OC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1)c1ccccc1.O=C(O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C32H30F3N3O3.C16H11F3N2O2.C16H21NO2/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;17-16(18,19)12-5-3-10(4-6-12)8-11-2-1-7-21-14(11)13(9-20-21)15(22)23;1-11(12-5-3-2-4-6-12)19-15(18)13-7-16(8-13)9-14(17)10-16/h2-13,19-20,24,26H,14-18H2,1H3,(H,37,39);1-7,9H,8H2,(H,22,23);2-6,11,13-14H,7-10,17H2,1H3/t20-,24?,26?,31?;;11-,13?,14?,16?/m0.0/s1
InChIKeyHBWOSXZBGSEQPX-PJENXCNUSA-N
XLogP12.99
TPSA179.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.22
LogP ≤ 512.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Related Compounds

Ethyl 5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylate;5-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]pyridine-3-carboxylic acid
CID 87301802
methyl 4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 155390794
Methyl 4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 155390795
4-[1-[[4-[[4-(Trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 155390851
methyl 4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 155390855
[(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
4-[(1S)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 155391425
4-[(1R)-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 155391553
[(1S)-1-phenylethyl] 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 155402436
Benzyl 2-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 155402439
methyl 4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoate;4-[(1S)-1-[[1-[[3-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 157487557

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](OC(=O)C1CC2(CC(N)C2)C1)c1ccccc1.C[C@H](OC(=O)C1CC2(CC(NC(=O)c3cnn4cccc(Cc5ccc(C(F)(F)F)cc5)c34)C2)C1)c1ccccc1.O=C(O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of [(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?
The InChIKey is HBWOSXZBGSEQPX-PJENXCNUSA-N. The full InChI is InChI=1S/C32H30F3N3O3.C16H11F3N2O2.C16H21NO2/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;17-16(18,19)12-5-3-10(4-6-12)8-11-2-1-7-21-14(11)13(9-20-21)15(22)23;1-11(12-5-3-2-4-6-12)19-15(18)13-7-16(8-13)9-14(17)10-16/h2-13,19-20,24,26H,14-18H2,1H3,(H,37,39);1-7,9H,8H2,(H,22,23);2-6,11,13-14H,7-10,17H2,1H3/t20-,24?,26?,31?;;11-,13?,14?,16?/m0.0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1141.22 g/mol, XLogP of 12.99, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 167580228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).