1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea

C28H24ClFN6O2 — CID 174506998

About 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea

1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea (PubChem CID 174506998) has the molecular formula C28H24ClFN6O2 and a molecular weight of 530.99 g/mol. Its IUPAC name is 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea
• PubChem CID: 174506998
• Molecular Formula: C28H24ClFN6O2
• Molecular Weight: 530.99 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea
• SMILES: NCc1cc(N(C(N)=O)c2ccc(-c3ccc(COc4ccc(Cl)cc4)c4[nH]nc(N)c34)cc2)ccc1F
• InChI: InChI=1S/C28H24ClFN6O2/c29-19-4-9-22(10-5-19)38-15-17-3-11-23(25-26(17)34-35-27(25)32)16-1-6-20(7-2-16)36(28(33)37)21-8-12-24(30)18(13-21)14-31/h1-13H,14-15,31H2,(H2,33,37)(H3,32,34,35)
• InChIKey: RBUIKQCBOROQGG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 136.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.99
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea?

The IUPAC name of 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea (CID 174506998) is 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea.

What is the SMILES notation for 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea?

The canonical SMILES for 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea is NCc1cc(N(C(N)=O)c2ccc(-c3ccc(COc4ccc(Cl)cc4)c4[nH]nc(N)c34)cc2)ccc1F.

What is the InChIKey of 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea?

The InChIKey is RBUIKQCBOROQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN6O2/c29-19-4-9-22(10-5-19)38-15-17-3-11-23(25-26(17)34-35-27(25)32)16-1-6-20(7-2-16)36(28(33)37)21-8-12-24(30)18(13-21)14-31/h1-13H,14-15,31H2,(H2,33,37)(H3,32,34,35).

What are the key properties of 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea?

1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea has a molecular weight of 530.99 g/mol, XLogP of 5.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-1-[3-(aminomethyl)-4-fluorophenyl]urea is sourced from PubChem (CID 174506998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).