1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

C27H31FN6O2 — CID 66680975

IUPAC1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCCN(CC)CCOc1ccc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c2c(N)n[nH]c12
InChIInChI=1S/C27H31FN6O2/c1-4-34(5-2)14-15-36-23-13-11-20(24-25(23)32-33-26(24)29)18-7-9-19(10-8-18)30-27(35)31-22-16-17(3)6-12-21(22)28/h6-13,16H,4-5,14-15H2,1-3H3,(H3,29,32,33)(H2,30,31,35)
InChIKeyUDLGAGLSMQRIJB-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.62
Rot. Bonds9

About 1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 66680975) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID66680975
Molecular FormulaC27H31FN6O2
Molecular Weight490.58 g/mol
Exact Mass490.25
IUPAC Name1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCCN(CC)CCOc1ccc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c2c(N)n[nH]c12
InChIInChI=1S/C27H31FN6O2/c1-4-34(5-2)14-15-36-23-13-11-20(24-25(23)32-33-26(24)29)18-7-9-19(10-8-18)30-27(35)31-22-16-17(3)6-12-21(22)28/h6-13,16H,4-5,14-15H2,1-3H3,(H3,29,32,33)(H2,30,31,35)
InChIKeyUDLGAGLSMQRIJB-UHFFFAOYSA-N
XLogP5.62
TPSA108.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.62
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-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 66680975) is 1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is CCN(CC)CCOc1ccc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c2c(N)n[nH]c12.
What is the InChIKey of 1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is UDLGAGLSMQRIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-4-34(5-2)14-15-36-23-13-11-20(24-25(23)32-33-26(24)29)18-7-9-19(10-8-18)30-27(35)31-22-16-17(3)6-12-21(22)28/h6-13,16H,4-5,14-15H2,1-3H3,(H3,29,32,33)(H2,30,31,35).
What are the key properties of 1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-[3-amino-7-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 490.58 g/mol, XLogP of 5.62, 9 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-[2-(diethylamino)ethoxy]-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 66680975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).