4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C21H17F7N6O4 — CID 24953129

IUPAC4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1[nH]ncc1NCc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16F4N6O2.C2HF3O2/c20-15-12(19(21,22)23)5-2-6-13(15)28-18(31)27-11-4-1-3-10(7-11)8-25-14-9-26-29-16(14)17(24)30;3-2(4,5)1(6)7/h1-7,9,25H,8H2,(H2,24,30)(H,26,29)(H2,27,28,31);(H,6,7)
InChIKeyIZZQXKAPWKWKJD-UHFFFAOYSA-N
MW550.39 g/mol
LogP4.56
Rot. Bonds6

About 4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 24953129) has the molecular formula C21H17F7N6O4 and a molecular weight of 550.39 g/mol. Its IUPAC name is 4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID24953129
Molecular FormulaC21H17F7N6O4
Molecular Weight550.39 g/mol
Exact Mass550.12
IUPAC Name4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1[nH]ncc1NCc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16F4N6O2.C2HF3O2/c20-15-12(19(21,22)23)5-2-6-13(15)28-18(31)27-11-4-1-3-10(7-11)8-25-14-9-26-29-16(14)17(24)30;3-2(4,5)1(6)7/h1-7,9,25H,8H2,(H2,24,30)(H,26,29)(H2,27,28,31);(H,6,7)
InChIKeyIZZQXKAPWKWKJD-UHFFFAOYSA-N
XLogP4.56
TPSA162.23 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.39
LogP ≤ 54.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 24954171
3-[[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl]carbamoylamino]benzoic acid
CID 68801355
[3-[[(5-carbamoyl-1H-pyrazol-4-yl)amino]methyl]phenyl] N-phenylcarbamate;2,2,2-trifluoroacetic acid
CID 25064579
2-[[3-(phenylcarbamoylamino)phenyl]methylamino]benzamide
CID 171062567
3-[5-carbamoyl-4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrol-3-yl]propanoic acid
CID 67213704
2-(benzylamino)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 143812928
1-(2-chloro-5-methylphenyl)-3-[3-[[(5-formyl-1H-pyrazol-4-yl)amino]methyl]phenyl]urea
CID 88911501
1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58087883
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
CID 25001134
6-[2-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 87717743
4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide
CID 159301840
1-(3-iodophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61400274

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 24953129) is 4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1[nH]ncc1NCc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IZZQXKAPWKWKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6O2.C2HF3O2/c20-15-12(19(21,22)23)5-2-6-13(15)28-18(31)27-11-4-1-3-10(7-11)8-25-14-9-26-29-16(14)17(24)30;3-2(4,5)1(6)7/h1-7,9,25H,8H2,(H2,24,30)(H,26,29)(H2,27,28,31);(H,6,7).
What are the key properties of 4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 550.39 g/mol, XLogP of 4.56, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24953129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).