1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H18F3N5OS — CID 11409283

IUPAC1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2c(-c3ccsc3)ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C25H18F3N5OS/c26-25(27,28)16-2-1-3-18(12-16)31-24(34)30-17-6-4-14(5-7-17)19-8-9-20(15-10-11-35-13-15)22-21(19)23(29)33-32-22/h1-13H,(H3,29,32,33)(H2,30,31,34)
InChIKeyHKRSLFXQYQTXAJ-UHFFFAOYSA-N
MW493.51 g/mol
LogP7.20
Rot. Bonds4

About 1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11409283) has the molecular formula C25H18F3N5OS and a molecular weight of 493.51 g/mol. Its IUPAC name is 1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11409283
Molecular FormulaC25H18F3N5OS
Molecular Weight493.51 g/mol
Exact Mass493.12
IUPAC Name1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2c(-c3ccsc3)ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C25H18F3N5OS/c26-25(27,28)16-2-1-3-18(12-16)31-24(34)30-17-6-4-14(5-7-17)19-8-9-20(15-10-11-35-13-15)22-21(19)23(29)33-32-22/h1-13H,(H3,29,32,33)(H2,30,31,34)
InChIKeyHKRSLFXQYQTXAJ-UHFFFAOYSA-N
XLogP7.20
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(3-amino-1H-indazol-4-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 11154134
1-(4-(3-amino-1H-indazol-4-yl)phenyl)-3-(thiophen-3-yl)urea
CID 11371508
1-(4-(3-amino-1H-indazol-4-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea
CID 11407736
1-(4-(3-amino-7-methyl-1H-indazol-4-yl)phenyl)-3-m-tolylurea
CID 16125380
1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 122195171
1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122195166
N-[6-[5-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]thiophen-2-yl]-1H-indazol-3-yl]cyclopropanecarboxamide
CID 164618982
1-[4-(3-amino-1H-indazol-6-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11292807
1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 49830355
1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-3-(4-fluoro-3-methylphenyl)urea
CID 49830385
1-[4-(3-amino-1H-indazol-4-yl)-3-fluorophenyl]-3-(4-fluoro-3-methylphenyl)urea
CID 49830672
1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 49830783

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 11409283) is 1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1n[nH]c2c(-c3ccsc3)ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HKRSLFXQYQTXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5OS/c26-25(27,28)16-2-1-3-18(12-16)31-24(34)30-17-6-4-14(5-7-17)19-8-9-20(15-10-11-35-13-15)22-21(19)23(29)33-32-22/h1-13H,(H3,29,32,33)(H2,30,31,34).
What are the key properties of 1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 493.51 g/mol, XLogP of 7.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-7-thiophen-3-yl-1H-indazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11409283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).