1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea

C26H35FN4O2 — CID 68706316

About 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea

1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea (PubChem CID 68706316) has the molecular formula C26H35FN4O2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea
• PubChem CID: 68706316
• Molecular Formula: C26H35FN4O2
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.27
• IUPAC Name: 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea
• SMILES: CC(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NC(C)CO
• InChI: InChI=1S/C26H35FN4O2/c1-17(2)12-23(26(4,5)16-28-25(33)30-18(3)15-32)19-6-11-24-20(13-19)14-29-31(24)22-9-7-21(27)8-10-22/h6-11,13-14,17-18,23,32H,12,15-16H2,1-5H3,(H2,28,30,33)
• InChIKey: JVDPVYCIESNZDU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea?

The IUPAC name of 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea (CID 68706316) is 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea.

What is the SMILES notation for 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea?

The canonical SMILES for 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea is CC(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NC(C)CO.

What is the InChIKey of 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea?

The InChIKey is JVDPVYCIESNZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O2/c1-17(2)12-23(26(4,5)16-28-25(33)30-18(3)15-32)19-6-11-24-20(13-19)14-29-31(24)22-9-7-21(27)8-10-22/h6-11,13-14,17-18,23,32H,12,15-16H2,1-5H3,(H2,28,30,33).

What are the key properties of 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea?

1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea has a molecular weight of 454.59 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea is sourced from PubChem (CID 68706316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).