1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C24H21F11N6O — CID 164573357

About 1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 164573357) has the molecular formula C24H21F11N6O and a molecular weight of 618.45 g/mol. Its IUPAC name is 1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 164573357
• Molecular Formula: C24H21F11N6O
• Molecular Weight: 618.45 g/mol
• Exact Mass: 618.16
• IUPAC Name: 1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(N3CCN(CC(F)(F)C(F)(F)C(F)(F)C(F)F)CC3)nc12
• InChI: InChI=1S/C24H21F11N6O/c25-19(26)22(29,30)24(34,35)21(27,28)12-40-7-9-41(10-8-40)17-6-5-15-18(39-17)16(11-36-15)38-20(42)37-14-3-1-13(2-4-14)23(31,32)33/h1-6,11,19,36H,7-10,12H2,(H2,37,38,42)
• InChIKey: YEBLCMINTSYQAO-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 76.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.45
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 164573357) is 1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(N3CCN(CC(F)(F)C(F)(F)C(F)(F)C(F)F)CC3)nc12.

What is the InChIKey of 1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is YEBLCMINTSYQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F11N6O/c25-19(26)22(29,30)24(34,35)21(27,28)12-40-7-9-41(10-8-40)17-6-5-15-18(39-17)16(11-36-15)38-20(42)37-14-3-1-13(2-4-14)23(31,32)33/h1-6,11,19,36H,7-10,12H2,(H2,37,38,42).

What are the key properties of 1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 618.45 g/mol, XLogP of 6.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164573357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).