1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea

C29H28FN7O2 — CID 54597218

IUPAC1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc3c(-c4cnn(CCN5CCOCC5)c4)n[nH]c3c2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C29H28FN7O2/c30-23-2-1-3-25(17-23)33-29(38)32-24-7-4-20(5-8-24)21-6-9-26-27(16-21)34-35-28(26)22-18-31-37(19-22)11-10-36-12-14-39-15-13-36/h1-9,16-19H,10-15H2,(H,34,35)(H2,32,33,38)
InChIKeyVFMYWFYJJXCHBI-UHFFFAOYSA-N
MW525.59 g/mol
LogP5.21
Rot. Bonds7

About 1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea

1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea (PubChem CID 54597218) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea
PubChem CID54597218
Molecular FormulaC29H28FN7O2
Molecular Weight525.59 g/mol
Exact Mass525.23
IUPAC Name1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc3c(-c4cnn(CCN5CCOCC5)c4)n[nH]c3c2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C29H28FN7O2/c30-23-2-1-3-25(17-23)33-29(38)32-24-7-4-20(5-8-24)21-6-9-26-27(16-21)34-35-28(26)22-18-31-37(19-22)11-10-36-12-14-39-15-13-36/h1-9,16-19H,10-15H2,(H,34,35)(H2,32,33,38)
InChIKeyVFMYWFYJJXCHBI-UHFFFAOYSA-N
XLogP5.21
TPSA100.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea (CID 54597218) is 1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea is O=C(Nc1ccc(-c2ccc3c(-c4cnn(CCN5CCOCC5)c4)n[nH]c3c2)cc1)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea?
The InChIKey is VFMYWFYJJXCHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2/c30-23-2-1-3-25(17-23)33-29(38)32-24-7-4-20(5-8-24)21-6-9-26-27(16-21)34-35-28(26)22-18-31-37(19-22)11-10-36-12-14-39-15-13-36/h1-9,16-19H,10-15H2,(H,34,35)(H2,32,33,38).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea?
1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea has a molecular weight of 525.59 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea is sourced from PubChem (CID 54597218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).