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

C41H45F6N8O5+ — CID 87146932

IUPAC3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
SMILESCCC1=N[N+](C)(c2ccc(C(F)(F)F)cn2)C=C1C(=O)O.CCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H32F3N5O3.C13H12F3N3O2/c1-2-23-22(17-36(35-23)24-13-10-20(16-33-24)28(29,30)31)26(18-6-4-3-5-7-18)34-21-11-8-19(9-12-21)27(39)32-15-14-25(37)38;1-3-10-9(12(20)21)7-19(2,18-10)11-5-4-8(6-17-11)13(14,15)16/h8-13,16-18,26,34H,2-7,14-15H2,1H3,(H,32,39)(H,37,38);4-7H,3H2,1-2H3/p+1
InChIKeyFQEXZZLZQFFPGE-UHFFFAOYSA-O
MW843.85 g/mol
LogP8.57
Rot. Bonds13

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

3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid (PubChem CID 87146932) has the molecular formula C41H45F6N8O5+ and a molecular weight of 843.85 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
PubChem CID87146932
Molecular FormulaC41H45F6N8O5+
Molecular Weight843.85 g/mol
Exact Mass843.34
IUPAC Name3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
SMILESCCC1=N[N+](C)(c2ccc(C(F)(F)F)cn2)C=C1C(=O)O.CCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H32F3N5O3.C13H12F3N3O2/c1-2-23-22(17-36(35-23)24-13-10-20(16-33-24)28(29,30)31)26(18-6-4-3-5-7-18)34-21-11-8-19(9-12-21)27(39)32-15-14-25(37)38;1-3-10-9(12(20)21)7-19(2,18-10)11-5-4-8(6-17-11)13(14,15)16/h8-13,16-18,26,34H,2-7,14-15H2,1H3,(H,32,39)(H,37,38);4-7H,3H2,1-2H3/p+1
InChIKeyFQEXZZLZQFFPGE-UHFFFAOYSA-O
XLogP8.57
TPSA171.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.85
LogP ≤ 58.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid (CID 87146932) is 3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid is CCC1=N[N+](C)(c2ccc(C(F)(F)F)cn2)C=C1C(=O)O.CCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The InChIKey is FQEXZZLZQFFPGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32F3N5O3.C13H12F3N3O2/c1-2-23-22(17-36(35-23)24-13-10-20(16-33-24)28(29,30)31)26(18-6-4-3-5-7-18)34-21-11-8-19(9-12-21)27(39)32-15-14-25(37)38;1-3-10-9(12(20)21)7-19(2,18-10)11-5-4-8(6-17-11)13(14,15)16/h8-13,16-18,26,34H,2-7,14-15H2,1H3,(H,32,39)(H,37,38);4-7H,3H2,1-2H3/p+1.
What are the key properties of 3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid has a molecular weight of 843.85 g/mol, XLogP of 8.57, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[3-ethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;3-ethyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid is sourced from PubChem (CID 87146932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).