1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea

C28H31F3N6O2 — CID 174719132

About 1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea

1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 174719132) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
• PubChem CID: 174719132
• Molecular Formula: C28H31F3N6O2
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.25
• IUPAC Name: 1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
• SMILES: CCN(N1CCCCC1)N1Cc2c(cccc2-c2ccc(NC(=O)Nc3cccc(OC(F)(F)F)c3)cc2)N1
• InChI: InChI=1S/C28H31F3N6O2/c1-2-37(35-16-4-3-5-17-35)36-19-25-24(10-7-11-26(25)34-36)20-12-14-21(15-13-20)32-27(38)33-22-8-6-9-23(18-22)39-28(29,30)31/h6-15,18,34H,2-5,16-17,19H2,1H3,(H2,32,33,38)
• InChIKey: ZHOHSNKPHLHAKI-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 72.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 174719132) is 1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea is CCN(N1CCCCC1)N1Cc2c(cccc2-c2ccc(NC(=O)Nc3cccc(OC(F)(F)F)c3)cc2)N1.

What is the InChIKey of 1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?

The InChIKey is ZHOHSNKPHLHAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-2-37(35-16-4-3-5-17-35)36-19-25-24(10-7-11-26(25)34-36)20-12-14-21(15-13-20)32-27(38)33-22-8-6-9-23(18-22)39-28(29,30)31/h6-15,18,34H,2-5,16-17,19H2,1H3,(H2,32,33,38).

What are the key properties of 1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?

1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 540.59 g/mol, XLogP of 6.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[ethyl(piperidin-1-yl)amino]-1,3-dihydroindazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 174719132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).