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

C21H18F2N6O — CID 174506968

IUPAC1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea
SMILESNCc1cc(N(C(N)=O)c2ccc(-c3c(F)ccc4[nH]nc(N)c34)cc2)ccc1F
InChIInChI=1S/C21H18F2N6O/c22-15-6-5-14(9-12(15)10-24)29(21(26)30)13-3-1-11(2-4-13)18-16(23)7-8-17-19(18)20(25)28-27-17/h1-9H,10,24H2,(H2,26,30)(H3,25,27,28)
InChIKeyNHZYIRQUZSVKPW-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.77
Rot. Bonds4

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

1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea (PubChem CID 174506968) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea
PubChem CID174506968
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea
SMILESNCc1cc(N(C(N)=O)c2ccc(-c3c(F)ccc4[nH]nc(N)c34)cc2)ccc1F
InChIInChI=1S/C21H18F2N6O/c22-15-6-5-14(9-12(15)10-24)29(21(26)30)13-3-1-11(2-4-13)18-16(23)7-8-17-19(18)20(25)28-27-17/h1-9H,10,24H2,(H2,26,30)(H3,25,27,28)
InChIKeyNHZYIRQUZSVKPW-UHFFFAOYSA-N
XLogP3.77
TPSA127.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea?
The IUPAC name of 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea (CID 174506968) is 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea?
The canonical SMILES for 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea is NCc1cc(N(C(N)=O)c2ccc(-c3c(F)ccc4[nH]nc(N)c34)cc2)ccc1F.
What is the InChIKey of 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea?
The InChIKey is NHZYIRQUZSVKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c22-15-6-5-14(9-12(15)10-24)29(21(26)30)13-3-1-11(2-4-13)18-16(23)7-8-17-19(18)20(25)28-27-17/h1-9H,10,24H2,(H2,26,30)(H3,25,27,28).
What are the key properties of 1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea?
1-[4-(3-amino-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea has a molecular weight of 408.41 g/mol, XLogP of 3.77, 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-5-fluoro-1H-indazol-4-yl)phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea is sourced from PubChem (CID 174506968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).