1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea

C28H26FN7O — CID 54596208

IUPAC1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc3c(-c4cnn(C5CCNCC5)c4)n[nH]c3c2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C28H26FN7O/c29-21-2-1-3-23(15-21)33-28(37)32-22-7-4-18(5-8-22)19-6-9-25-26(14-19)34-35-27(25)20-16-31-36(17-20)24-10-12-30-13-11-24/h1-9,14-17,24,30H,10-13H2,(H,34,35)(H2,32,33,37)
InChIKeyWUKIGEDWOJAVMV-UHFFFAOYSA-N
MW495.56 g/mol
LogP5.80
Rot. Bonds5

About 1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea

1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea (PubChem CID 54596208) has the molecular formula C28H26FN7O and a molecular weight of 495.56 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea
PubChem CID54596208
Molecular FormulaC28H26FN7O
Molecular Weight495.56 g/mol
Exact Mass495.22
IUPAC Name1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc3c(-c4cnn(C5CCNCC5)c4)n[nH]c3c2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C28H26FN7O/c29-21-2-1-3-23(15-21)33-28(37)32-22-7-4-18(5-8-22)19-6-9-25-26(14-19)34-35-27(25)20-16-31-36(17-20)24-10-12-30-13-11-24/h1-9,14-17,24,30H,10-13H2,(H,34,35)(H2,32,33,37)
InChIKeyWUKIGEDWOJAVMV-UHFFFAOYSA-N
XLogP5.80
TPSA99.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea (CID 54596208) is 1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea is O=C(Nc1ccc(-c2ccc3c(-c4cnn(C5CCNCC5)c4)n[nH]c3c2)cc1)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea?
The InChIKey is WUKIGEDWOJAVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O/c29-21-2-1-3-23(15-21)33-28(37)32-22-7-4-18(5-8-22)19-6-9-25-26(14-19)34-35-27(25)20-16-31-36(17-20)24-10-12-30-13-11-24/h1-9,14-17,24,30H,10-13H2,(H,34,35)(H2,32,33,37).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea?
1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea has a molecular weight of 495.56 g/mol, XLogP of 5.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea is sourced from PubChem (CID 54596208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).