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

C28H23ClFN5O2 — CID 66680417

IUPAC1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(-c3ccc(COc4ccc(Cl)cc4)c4[nH]nc(N)c34)cc2)ccc1F
InChIInChI=1S/C28H23ClFN5O2/c1-16-14-21(9-13-24(16)30)33-28(36)32-20-7-2-17(3-8-20)23-12-4-18(26-25(23)27(31)35-34-26)15-37-22-10-5-19(29)6-11-22/h2-14H,15H2,1H3,(H3,31,34,35)(H2,32,33,36)
InChIKeyNCGUWOPKSVMWOW-UHFFFAOYSA-N
MW515.98 g/mol
LogP7.14
Rot. Bonds6

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

1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea (PubChem CID 66680417) has the molecular formula C28H23ClFN5O2 and a molecular weight of 515.98 g/mol. Its IUPAC name is 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea
PubChem CID66680417
Molecular FormulaC28H23ClFN5O2
Molecular Weight515.98 g/mol
Exact Mass515.15
IUPAC Name1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(-c3ccc(COc4ccc(Cl)cc4)c4[nH]nc(N)c34)cc2)ccc1F
InChIInChI=1S/C28H23ClFN5O2/c1-16-14-21(9-13-24(16)30)33-28(36)32-20-7-2-17(3-8-20)23-12-4-18(26-25(23)27(31)35-34-26)15-37-22-10-5-19(29)6-11-22/h2-14H,15H2,1H3,(H3,31,34,35)(H2,32,33,36)
InChIKeyNCGUWOPKSVMWOW-UHFFFAOYSA-N
XLogP7.14
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.98
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea?
The IUPAC name of 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea (CID 66680417) is 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea?
The canonical SMILES for 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea is Cc1cc(NC(=O)Nc2ccc(-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]-3-(4-fluoro-3-methylphenyl)urea?
The InChIKey is NCGUWOPKSVMWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O2/c1-16-14-21(9-13-24(16)30)33-28(36)32-20-7-2-17(3-8-20)23-12-4-18(26-25(23)27(31)35-34-26)15-37-22-10-5-19(29)6-11-22/h2-14H,15H2,1H3,(H3,31,34,35)(H2,32,33,36).
What are the key properties of 1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea?
1-[4-[3-amino-7-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea has a molecular weight of 515.98 g/mol, XLogP of 7.14, 6 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-[(4-chlorophenoxy)methyl]-1H-indazol-4-yl]phenyl]-3-(4-fluoro-3-methylphenyl)urea is sourced from PubChem (CID 66680417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).