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

C21H15F4N5O — CID 11407736

IUPAC1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C21H15F4N5O/c22-15-9-6-12(21(23,24)25)10-17(15)28-20(31)27-13-7-4-11(5-8-13)14-2-1-3-16-18(14)19(26)30-29-16/h1-10H,(H3,26,29,30)(H2,27,28,31)
InChIKeyJBAAMDZTSDRVLV-UHFFFAOYSA-N
MW429.38 g/mol
LogP5.61
Rot. Bonds3

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

1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 11407736) has the molecular formula C21H15F4N5O and a molecular weight of 429.38 g/mol. Its IUPAC name is 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID11407736
Molecular FormulaC21H15F4N5O
Molecular Weight429.38 g/mol
Exact Mass429.12
IUPAC Name1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C21H15F4N5O/c22-15-9-6-12(21(23,24)25)10-17(15)28-20(31)27-13-7-4-11(5-8-13)14-2-1-3-16-18(14)19(26)30-29-16/h1-10H,(H3,26,29,30)(H2,27,28,31)
InChIKeyJBAAMDZTSDRVLV-UHFFFAOYSA-N
XLogP5.61
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

Linifanib
CID 11485656
N-[6-(2,5-difluorophenyl)-1H-indazol-3-yl]cyclopropanecarboxamide
CID 6539603
N-[6-(3-fluorophenyl)-1H-indazol-3-yl]cyclopropanecarboxamide
CID 6539606
N-(6-(4-aminophenyl)-1H-indazol-3-yl)butyramide
CID 10085818
N-[4-(3-amino-1H-indazol-4-yl)phenyl]benzamide
CID 16125109
N-(6,7-difluoro-5-phenyl-1H-indazol-3-yl)butanamide
CID 22319609
N-[6-(2-fluorophenyl)-1H-indazol-3-yl]cyclopropanecarboxamide
CID 6539602
N-[6-(4-fluorophenyl)-1H-indazol-3-yl]cyclopropanecarboxamide
CID 6539607
N-(6-(4-fluorophenyl)-1H-indazol-3-yl)butyramide
CID 22319694
1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 118726120
1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-(3-chlorophenyl)urea
CID 122195163
1-[3-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 122195173

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 11407736) is 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is JBAAMDZTSDRVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O/c22-15-9-6-12(21(23,24)25)10-17(15)28-20(31)27-13-7-4-11(5-8-13)14-2-1-3-16-18(14)19(26)30-29-16/h1-10H,(H3,26,29,30)(H2,27,28,31).
What are the key properties of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 429.38 g/mol, XLogP of 5.61, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11407736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).