3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid

C54H55F6N8O5+ — CID 87146737

IUPAC3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
SMILESCC[N+]1(c2ccc(C(F)(F)F)cn2)C=C(C(=O)O)C(CCc2ccccc2)=N1.O=C(O)CCNC(=O)c1ccc(NC(c2cn(-c3ccc(C(F)(F)F)cn3)nc2CCc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C34H36F3N5O3.C20H18F3N3O2/c35-34(36,37)26-14-18-30(39-21-26)42-22-28(29(41-42)17-11-23-7-3-1-4-8-23)32(24-9-5-2-6-10-24)40-27-15-12-25(13-16-27)33(45)38-20-19-31(43)44;1-2-26(18-11-9-15(12-24-18)20(21,22)23)13-16(19(27)28)17(25-26)10-8-14-6-4-3-5-7-14/h1,3-4,7-8,12-16,18,21-22,24,32,40H,2,5-6,9-11,17,19-20H2,(H,38,45)(H,43,44);3-7,9,11-13H,2,8,10H2,1H3/p+1
InChIKeyNLWPGVAIELHLLR-UHFFFAOYSA-O
MW1010.07 g/mol
LogP11.41
Rot. Bonds18

About 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid

3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid (PubChem CID 87146737) has the molecular formula C54H55F6N8O5+ and a molecular weight of 1010.07 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
PubChem CID87146737
Molecular FormulaC54H55F6N8O5+
Molecular Weight1010.07 g/mol
Exact Mass1009.42
IUPAC Name3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
SMILESCC[N+]1(c2ccc(C(F)(F)F)cn2)C=C(C(=O)O)C(CCc2ccccc2)=N1.O=C(O)CCNC(=O)c1ccc(NC(c2cn(-c3ccc(C(F)(F)F)cn3)nc2CCc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C34H36F3N5O3.C20H18F3N3O2/c35-34(36,37)26-14-18-30(39-21-26)42-22-28(29(41-42)17-11-23-7-3-1-4-8-23)32(24-9-5-2-6-10-24)40-27-15-12-25(13-16-27)33(45)38-20-19-31(43)44;1-2-26(18-11-9-15(12-24-18)20(21,22)23)13-16(19(27)28)17(25-26)10-8-14-6-4-3-5-7-14/h1,3-4,7-8,12-16,18,21-22,24,32,40H,2,5-6,9-11,17,19-20H2,(H,38,45)(H,43,44);3-7,9,11-13H,2,8,10H2,1H3/p+1
InChIKeyNLWPGVAIELHLLR-UHFFFAOYSA-O
XLogP11.41
TPSA171.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.07
LogP ≤ 511.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10550102, Example 57
CID 118628050
3-[[6-[[Cyclohexyl-[2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 68156672
3-[[6-[1-[[6-(4-Phenylpyrazol-1-yl)-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid
CID 68178628
3-[[6-[(1R)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid
CID 90654054
3-[[6-[(1S)-3-methyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid
CID 90654055
(3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid
CID 122190364
3-[({4-[(cyclohexyl{3-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}methyl)amino]phenyl}carbonyl)amino]propanoic acid
CID 44227517
(+/-)-3-(6-(3-methyl-1-(4-(4-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)butylamino) nicotinamido)propanoic acid
CID 60151515
3-[[6-[3-Methyl-1-[[5-methyl-6-[4-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]amino]butyl]pyridine-3-carbonyl]amino]propanoic acid
CID 60152085
3-[[2-[3-(4-Fluorophenyl)pyrazol-1-yl]pyridine-3-carbonyl]amino]-2-oxo-4-phenylhexanoic acid
CID 66720137
3-[({4-[(cyclohexyl{3-(1-methylethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}methyl)amino]phenyl}carbonyl)(methyl)amino]propanoic acid
CID 66777120
3-[({4-[(cyclohexyl{3-propyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazol-4-yl}methyl)amino]phenyl}carbonyl)(methyl)amino]propanoic acid
CID 66777242

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid (CID 87146737) is 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid is CC[N+]1(c2ccc(C(F)(F)F)cn2)C=C(C(=O)O)C(CCc2ccccc2)=N1.O=C(O)CCNC(=O)c1ccc(NC(c2cn(-c3ccc(C(F)(F)F)cn3)nc2CCc2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The InChIKey is NLWPGVAIELHLLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H36F3N5O3.C20H18F3N3O2/c35-34(36,37)26-14-18-30(39-21-26)42-22-28(29(41-42)17-11-23-7-3-1-4-8-23)32(24-9-5-2-6-10-24)40-27-15-12-25(13-16-27)33(45)38-20-19-31(43)44;1-2-26(18-11-9-15(12-24-18)20(21,22)23)13-16(19(27)28)17(25-26)10-8-14-6-4-3-5-7-14/h1,3-4,7-8,12-16,18,21-22,24,32,40H,2,5-6,9-11,17,19-20H2,(H,38,45)(H,43,44);3-7,9,11-13H,2,8,10H2,1H3/p+1.
What are the key properties of 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid has a molecular weight of 1010.07 g/mol, XLogP of 11.41, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-ethyl-3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid is sourced from PubChem (CID 87146737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).