1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea

C24H25FN6O2 — CID 122195474

IUPAC1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1F
InChIInChI=1S/C24H25FN6O2/c1-31(2)12-13-33-21-11-10-17(14-19(21)25)28-24(32)27-16-8-6-15(7-9-16)18-4-3-5-20-22(18)23(26)30-29-20/h3-11,14H,12-13H2,1-2H3,(H3,26,29,30)(H2,27,28,32)
InChIKeyKKOZAGNUIJXNRZ-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.54
Rot. Bonds7

About 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea

1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea (PubChem CID 122195474) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea
PubChem CID122195474
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1F
InChIInChI=1S/C24H25FN6O2/c1-31(2)12-13-33-21-11-10-17(14-19(21)25)28-24(32)27-16-8-6-15(7-9-16)18-4-3-5-20-22(18)23(26)30-29-20/h3-11,14H,12-13H2,1-2H3,(H3,26,29,30)(H2,27,28,32)
InChIKeyKKOZAGNUIJXNRZ-UHFFFAOYSA-N
XLogP4.54
TPSA108.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.54
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)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea?
The IUPAC name of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea (CID 122195474) is 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea is CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1F.
What is the InChIKey of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea?
The InChIKey is KKOZAGNUIJXNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-31(2)12-13-33-21-11-10-17(14-19(21)25)28-24(32)27-16-8-6-15(7-9-16)18-4-3-5-20-22(18)23(26)30-29-20/h3-11,14H,12-13H2,1-2H3,(H3,26,29,30)(H2,27,28,32).
What are the key properties of 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea?
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea has a molecular weight of 448.50 g/mol, XLogP of 4.54, 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-1H-indazol-4-yl)phenyl]-3-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]urea is sourced from PubChem (CID 122195474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).