1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea

C27H27F3N6O2 — CID 51040340

About 1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea

1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 51040340) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
• PubChem CID: 51040340
• Molecular Formula: C27H27F3N6O2
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.21
• IUPAC Name: 1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
• SMILES: O=C(Nc1ccc(-c2cc(NCCN3CCCC3)cc3[nH]ncc23)cc1)Nc1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C27H27F3N6O2/c28-27(29,30)38-22-5-3-4-20(14-22)34-26(37)33-19-8-6-18(7-9-19)23-15-21(16-25-24(23)17-32-35-25)31-10-13-36-11-1-2-12-36/h3-9,14-17,31H,1-2,10-13H2,(H,32,35)(H2,33,34,37)
• InChIKey: ZKKSBUNRCQDGTN-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 94.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 51040340) is 1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(-c2cc(NCCN3CCCC3)cc3[nH]ncc23)cc1)Nc1cccc(OC(F)(F)F)c1.

What is the InChIKey of 1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?

The InChIKey is ZKKSBUNRCQDGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c28-27(29,30)38-22-5-3-4-20(14-22)34-26(37)33-19-8-6-18(7-9-19)23-15-21(16-25-24(23)17-32-35-25)31-10-13-36-11-1-2-12-36/h3-9,14-17,31H,1-2,10-13H2,(H,32,35)(H2,33,34,37).

What are the key properties of 1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?

1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 524.55 g/mol, XLogP of 6.28, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(2-pyrrolidin-1-ylethylamino)-1H-indazol-4-yl]phenyl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 51040340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).