1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea

C22H18F4N6O2 — CID 174492200

IUPAC1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea
SMILESNCc1ccc(F)c(N(C(N)=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2OC(F)(F)F)c1
InChIInChI=1S/C22H18F4N6O2/c23-14-6-4-11(10-27)8-17(14)32(21(29)33)16-7-5-12(9-18(16)34-22(24,25)26)13-2-1-3-15-19(13)20(28)31-30-15/h1-9H,10,27H2,(H2,29,33)(H3,28,30,31)
InChIKeyTXELCUFNUDXDBH-UHFFFAOYSA-N
MW474.42 g/mol
LogP4.53
Rot. Bonds5

About 1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea

1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea (PubChem CID 174492200) has the molecular formula C22H18F4N6O2 and a molecular weight of 474.42 g/mol. Its IUPAC name is 1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea
PubChem CID174492200
Molecular FormulaC22H18F4N6O2
Molecular Weight474.42 g/mol
Exact Mass474.14
IUPAC Name1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea
SMILESNCc1ccc(F)c(N(C(N)=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2OC(F)(F)F)c1
InChIInChI=1S/C22H18F4N6O2/c23-14-6-4-11(10-27)8-17(14)32(21(29)33)16-7-5-12(9-18(16)34-22(24,25)26)13-2-1-3-15-19(13)20(28)31-30-15/h1-9H,10,27H2,(H2,29,33)(H3,28,30,31)
InChIKeyTXELCUFNUDXDBH-UHFFFAOYSA-N
XLogP4.53
TPSA136.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea?
The IUPAC name of 1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea (CID 174492200) is 1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea is NCc1ccc(F)c(N(C(N)=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2OC(F)(F)F)c1.
What is the InChIKey of 1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea?
The InChIKey is TXELCUFNUDXDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O2/c23-14-6-4-11(10-27)8-17(14)32(21(29)33)16-7-5-12(9-18(16)34-22(24,25)26)13-2-1-3-15-19(13)20(28)31-30-15/h1-9H,10,27H2,(H2,29,33)(H3,28,30,31).
What are the key properties of 1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea?
1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea has a molecular weight of 474.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1H-indazol-4-yl)-2-(trifluoromethoxy)phenyl]-1-[5-(aminomethyl)-2-fluorophenyl]urea is sourced from PubChem (CID 174492200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).