N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid

C40H32F6N12O5 — CID 158038721

IUPACN-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid
SMILESNCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F.[C-]#[N+]c1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1.[C-]#[N+]c1ccc(C(=O)O)cn1
InChIInChI=1S/C20H15F3N6O2.C13H13F3N4O.C7H4N2O2/c1-24-16-8-7-13(11-27-16)18(30)25-9-10-26-19(31)15-12-29(14-5-3-2-4-6-14)28-17(15)20(21,22)23;14-13(15,16)11-10(12(21)18-7-6-17)8-20(19-11)9-4-2-1-3-5-9;1-8-6-3-2-5(4-9-6)7(10)11/h2-8,11-12H,9-10H2,(H,25,30)(H,26,31);1-5,8H,6-7,17H2,(H,18,21);2-4H,(H,10,11)
InChIKeyFIBWXPJGPBKPSP-UHFFFAOYSA-N
MW874.76 g/mol
LogP5.91
Rot. Bonds11

About N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid

N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid (PubChem CID 158038721) has the molecular formula C40H32F6N12O5 and a molecular weight of 874.76 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid
PubChem CID158038721
Molecular FormulaC40H32F6N12O5
Molecular Weight874.76 g/mol
Exact Mass874.25
IUPAC NameN-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid
SMILESNCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F.[C-]#[N+]c1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1.[C-]#[N+]c1ccc(C(=O)O)cn1
InChIInChI=1S/C20H15F3N6O2.C13H13F3N4O.C7H4N2O2/c1-24-16-8-7-13(11-27-16)18(30)25-9-10-26-19(31)15-12-29(14-5-3-2-4-6-14)28-17(15)20(21,22)23;14-13(15,16)11-10(12(21)18-7-6-17)8-20(19-11)9-4-2-1-3-5-9;1-8-6-3-2-5(4-9-6)7(10)11/h2-8,11-12H,9-10H2,(H,25,30)(H,26,31);1-5,8H,6-7,17H2,(H,18,21);2-4H,(H,10,11)
InChIKeyFIBWXPJGPBKPSP-UHFFFAOYSA-N
XLogP5.91
TPSA220.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.76
LogP ≤ 55.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-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

5-[2-(3-Fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354009
5-[2-(3-Isocyanoanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354164
5-[2-(3,5-Difluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354694
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
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
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
3-Tert-butyl-1-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-ium-4-carboxylic acid;3-[[4-[[[3-tert-butyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]amino]propanoic acid
CID 87147501
2,6-difluoroaniline;N-(2,6-difluorophenyl)-6-[3-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;methane;6-[3-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 157145934
2-N-methyl-5-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-2,5-dicarboxamide;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
CID 157388979
1-Pyridin-2-yl-3-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid;1-pyridin-2-yl-5-(1,1,1,2-tetrafluoropropan-2-yl)pyrazole-4-carboxylic acid
CID 157516257
1-pyridin-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 158111971
hexan-1-amine;N-hexyl-6-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]pyridine-3-carboxamide;6-[5-hydroxy-3-pyridin-3-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]pyridine-3-carboxylic acid
CID 158152900

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid?
The IUPAC name of N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid (CID 158038721) is N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid.
What is the SMILES notation for N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid?
The canonical SMILES for N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid is NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F.[C-]#[N+]c1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1.[C-]#[N+]c1ccc(C(=O)O)cn1.
What is the InChIKey of N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid?
The InChIKey is FIBWXPJGPBKPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2.C13H13F3N4O.C7H4N2O2/c1-24-16-8-7-13(11-27-16)18(30)25-9-10-26-19(31)15-12-29(14-5-3-2-4-6-14)28-17(15)20(21,22)23;14-13(15,16)11-10(12(21)18-7-6-17)8-20(19-11)9-4-2-1-3-5-9;1-8-6-3-2-5(4-9-6)7(10)11/h2-8,11-12H,9-10H2,(H,25,30)(H,26,31);1-5,8H,6-7,17H2,(H,18,21);2-4H,(H,10,11).
What are the key properties of N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid?
N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid has a molecular weight of 874.76 g/mol, XLogP of 5.91, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide;6-isocyano-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]pyridine-3-carboxamide;6-isocyanopyridine-3-carboxylic acid is sourced from PubChem (CID 158038721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).