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

C43H49F6N8O5+ — CID 87146947

IUPAC3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
SMILESCCCC1=N[N+](C)(c2ccc(C(F)(F)F)cn2)C=C1C(=O)O.CCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H34F3N5O3.C14H14F3N3O2/c1-2-6-24-23(18-37(36-24)25-14-11-21(17-34-25)29(30,31)32)27(19-7-4-3-5-8-19)35-22-12-9-20(10-13-22)28(40)33-16-15-26(38)39;1-3-4-11-10(13(21)22)8-20(2,19-11)12-6-5-9(7-18-12)14(15,16)17/h9-14,17-19,27,35H,2-8,15-16H2,1H3,(H,33,40)(H,38,39);5-8H,3-4H2,1-2H3/p+1
InChIKeyYBNMXBOFZGQHIW-UHFFFAOYSA-O
MW871.90 g/mol
LogP9.35
Rot. Bonds15

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

3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid (PubChem CID 87146947) has the molecular formula C43H49F6N8O5+ and a molecular weight of 871.90 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
PubChem CID87146947
Molecular FormulaC43H49F6N8O5+
Molecular Weight871.90 g/mol
Exact Mass871.37
IUPAC Name3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
SMILESCCCC1=N[N+](C)(c2ccc(C(F)(F)F)cn2)C=C1C(=O)O.CCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H34F3N5O3.C14H14F3N3O2/c1-2-6-24-23(18-37(36-24)25-14-11-21(17-34-25)29(30,31)32)27(19-7-4-3-5-8-19)35-22-12-9-20(10-13-22)28(40)33-16-15-26(38)39;1-3-4-11-10(13(21)22)8-20(2,19-11)12-6-5-9(7-18-12)14(15,16)17/h9-14,17-19,27,35H,2-8,15-16H2,1H3,(H,33,40)(H,38,39);5-8H,3-4H2,1-2H3/p+1
InChIKeyYBNMXBOFZGQHIW-UHFFFAOYSA-O
XLogP9.35
TPSA171.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.90
LogP ≤ 59.35
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-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid (CID 87146947) is 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid is CCCC1=N[N+](C)(c2ccc(C(F)(F)F)cn2)C=C1C(=O)O.CCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The InChIKey is YBNMXBOFZGQHIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34F3N5O3.C14H14F3N3O2/c1-2-6-24-23(18-37(36-24)25-14-11-21(17-34-25)29(30,31)32)27(19-7-4-3-5-8-19)35-22-12-9-20(10-13-22)28(40)33-16-15-26(38)39;1-3-4-11-10(13(21)22)8-20(2,19-11)12-6-5-9(7-18-12)14(15,16)17/h9-14,17-19,27,35H,2-8,15-16H2,1H3,(H,33,40)(H,38,39);5-8H,3-4H2,1-2H3/p+1.
What are the key properties of 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid has a molecular weight of 871.90 g/mol, XLogP of 9.35, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid is sourced from PubChem (CID 87146947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).