1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea

C23H18F4N6O3S — CID 6539622

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea
SMILESNS(=O)(=O)c1ccc(Nc2cc(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)[nH]n2)cc1
InChIInChI=1S/C23H18F4N6O3S/c24-18-9-4-14(23(25,26)27)11-20(18)31-22(34)30-16-3-1-2-13(10-16)19-12-21(33-32-19)29-15-5-7-17(8-6-15)37(28,35)36/h1-12H,(H2,28,35,36)(H2,29,32,33)(H2,30,31,34)
InChIKeyRSDHVIKBVVEOQN-UHFFFAOYSA-N
MW534.50 g/mol
LogP5.27
Rot. Bonds6

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea (PubChem CID 6539622) has the molecular formula C23H18F4N6O3S and a molecular weight of 534.50 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea
PubChem CID6539622
Molecular FormulaC23H18F4N6O3S
Molecular Weight534.50 g/mol
Exact Mass534.11
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea
SMILESNS(=O)(=O)c1ccc(Nc2cc(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)[nH]n2)cc1
InChIInChI=1S/C23H18F4N6O3S/c24-18-9-4-14(23(25,26)27)11-20(18)31-22(34)30-16-3-1-2-13(10-16)19-12-21(33-32-19)29-15-5-7-17(8-6-15)37(28,35)36/h1-12H,(H2,28,35,36)(H2,29,32,33)(H2,30,31,34)
InChIKeyRSDHVIKBVVEOQN-UHFFFAOYSA-N
XLogP5.27
TPSA142.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea (CID 6539622) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea is NS(=O)(=O)c1ccc(Nc2cc(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c3)[nH]n2)cc1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea?
The InChIKey is RSDHVIKBVVEOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O3S/c24-18-9-4-14(23(25,26)27)11-20(18)31-22(34)30-16-3-1-2-13(10-16)19-12-21(33-32-19)29-15-5-7-17(8-6-15)37(28,35)36/h1-12H,(H2,28,35,36)(H2,29,32,33)(H2,30,31,34).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea has a molecular weight of 534.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]phenyl]urea is sourced from PubChem (CID 6539622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).