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

C43H49F6N8O5+ — CID 87147032

IUPAC3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
SMILESCC(C)C1=N[N+](C)(c2ccc(C(F)(F)F)cn2)C=C1C(=O)O.CC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H34F3N5O3.C14H14F3N3O2/c1-18(2)26-23(17-37(36-26)24-13-10-21(16-34-24)29(30,31)32)27(19-6-4-3-5-7-19)35-22-11-8-20(9-12-22)28(40)33-15-14-25(38)39;1-8(2)12-10(13(21)22)7-20(3,19-12)11-5-4-9(6-18-11)14(15,16)17/h8-13,16-19,27,35H,3-7,14-15H2,1-2H3,(H,33,40)(H,38,39);4-8H,1-3H3/p+1
InChIKeyTYOIJJRWPSKRLM-UHFFFAOYSA-O
MW871.90 g/mol
LogP9.38
Rot. Bonds13

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

3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid (PubChem CID 87147032) has the molecular formula C43H49F6N8O5+ and a molecular weight of 871.90 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
PubChem CID87147032
Molecular FormulaC43H49F6N8O5+
Molecular Weight871.90 g/mol
Exact Mass871.37
IUPAC Name3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid
SMILESCC(C)C1=N[N+](C)(c2ccc(C(F)(F)F)cn2)C=C1C(=O)O.CC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H34F3N5O3.C14H14F3N3O2/c1-18(2)26-23(17-37(36-26)24-13-10-21(16-34-24)29(30,31)32)27(19-6-4-3-5-7-19)35-22-11-8-20(9-12-22)28(40)33-15-14-25(38)39;1-8(2)12-10(13(21)22)7-20(3,19-12)11-5-4-9(6-18-11)14(15,16)17/h8-13,16-19,27,35H,3-7,14-15H2,1-2H3,(H,33,40)(H,38,39);4-8H,1-3H3/p+1
InChIKeyTYOIJJRWPSKRLM-UHFFFAOYSA-O
XLogP9.38
TPSA171.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.90
LogP ≤ 59.38
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-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid (CID 87147032) is 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid is CC(C)C1=N[N+](C)(c2ccc(C(F)(F)F)cn2)C=C1C(=O)O.CC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)NCCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
The InChIKey is TYOIJJRWPSKRLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34F3N5O3.C14H14F3N3O2/c1-18(2)26-23(17-37(36-26)24-13-10-21(16-34-24)29(30,31)32)27(19-6-4-3-5-7-19)35-22-11-8-20(9-12-22)28(40)33-15-14-25(38)39;1-8(2)12-10(13(21)22)7-20(3,19-12)11-5-4-9(6-18-11)14(15,16)17/h8-13,16-19,27,35H,3-7,14-15H2,1-2H3,(H,33,40)(H,38,39);4-8H,1-3H3/p+1.
What are the key properties of 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid?
3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid has a molecular weight of 871.90 g/mol, XLogP of 9.38, 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-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid;1-methyl-3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid is sourced from PubChem (CID 87147032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).