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

C52H46F6N6O7 — CID 167553153

IUPACmethyl 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
SMILESCOC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.O=C(O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C26H22F3N3O3.C16H11F3N2O2.C10H13NO2/c1-16(18-7-9-19(10-8-18)25(34)35-2)31-24(33)22-15-30-32-13-3-4-20(23(22)32)14-17-5-11-21(12-6-17)26(27,28)29;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;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-13,15-16H,14H2,1-2H3,(H,31,33);1-7,9H,8H2,(H,22,23);3-7H,11H2,1-2H3/t16-;;7-/m0.0/s1
InChIKeyCRAXBTPAKDZIJS-JMWJYCAHSA-N
MW980.96 g/mol
LogP10.36
Rot. Bonds11

About 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

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 (PubChem CID 167553153) has the molecular formula C52H46F6N6O7 and a molecular weight of 980.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID167553153
Molecular FormulaC52H46F6N6O7
Molecular Weight980.96 g/mol
Exact Mass980.33
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.O=C(O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C26H22F3N3O3.C16H11F3N2O2.C10H13NO2/c1-16(18-7-9-19(10-8-18)25(34)35-2)31-24(33)22-15-30-32-13-3-4-20(23(22)32)14-17-5-11-21(12-6-17)26(27,28)29;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;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-13,15-16H,14H2,1-2H3,(H,31,33);1-7,9H,8H2,(H,22,23);3-7H,11H2,1-2H3/t16-;;7-/m0.0/s1
InChIKeyCRAXBTPAKDZIJS-JMWJYCAHSA-N
XLogP10.36
TPSA179.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.96
LogP ≤ 510.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylpyrazolo[1,5-a]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 76325126
3-[[4-[1-[3-(6-Methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 122189699
3-[[4-[1-[3-(2-Methoxy-3-pyridinyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 122189700
US9828369, Example 8
CID 118928823
US12473304, Example 371
CID 156829507
US10301306, Example 172
CID 146012494
3-(2-(4-Fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl)benzoic acid
CID 59233673
3-(4-Fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl)-4-methylbenzoic acid
CID 59233811
Methyl 2-(4-fluorophenyl)-5-[3-(2-phenylpropan-2-ylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 59411418
3-Fluoro-5-(4-fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl)-4-methylbenzoic acid
CID 67217224
3-(2-(4-Fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl)-4-methylbenzoic acid
CID 67217690
3-(6-Fluoro-2-(4-fluorophenyl)-3-(methylcarbamoyl)pyrazolo[1,5-a]pyridin-5-yl)-4-methylbenzoic acid
CID 67419747

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc([C@H](C)N)cc1.COC(=O)c1ccc([C@H](C)NC(=O)c2cnn3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.O=C(O)c1cnn2cccc(Cc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 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?
The InChIKey is CRAXBTPAKDZIJS-JMWJYCAHSA-N. The full InChI is InChI=1S/C26H22F3N3O3.C16H11F3N2O2.C10H13NO2/c1-16(18-7-9-19(10-8-18)25(34)35-2)31-24(33)22-15-30-32-13-3-4-20(23(22)32)14-17-5-11-21(12-6-17)26(27,28)29;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;1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-13,15-16H,14H2,1-2H3,(H,31,33);1-7,9H,8H2,(H,22,23);3-7H,11H2,1-2H3/t16-;;7-/m0.0/s1.
What are the key properties of 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?
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 has a molecular weight of 980.96 g/mol, XLogP of 10.36, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167553153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).