1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea

C21H18F5N3O2S — CID 126667847

About 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea

1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea (PubChem CID 126667847) has the molecular formula C21H18F5N3O2S and a molecular weight of 471.45 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea.

Molecular Properties

• Compound Name: 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea
• PubChem CID: 126667847
• Molecular Formula: C21H18F5N3O2S
• Molecular Weight: 471.45 g/mol
• Exact Mass: 471.10
• IUPAC Name: 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea
• SMILES: O=C(Nc1cc(S(F)(F)(F)(F)F)ccc1-c1ccncc1)NC1c2ccccc2CC1O
• InChI: InChI=1S/C21H18F5N3O2S/c22-32(23,24,25,26)15-5-6-16(13-7-9-27-10-8-13)18(12-15)28-21(31)29-20-17-4-2-1-3-14(17)11-19(20)30/h1-10,12,19-20,30H,11H2,(H2,28,29,31)
• InChIKey: RHWYLGNUKBDHRR-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.45
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea?

The IUPAC name of 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea (CID 126667847) is 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea.

What is the SMILES notation for 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea?

The canonical SMILES for 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea is O=C(Nc1cc(S(F)(F)(F)(F)F)ccc1-c1ccncc1)NC1c2ccccc2CC1O.

What is the InChIKey of 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea?

The InChIKey is RHWYLGNUKBDHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O2S/c22-32(23,24,25,26)15-5-6-16(13-7-9-27-10-8-13)18(12-15)28-21(31)29-20-17-4-2-1-3-14(17)11-19(20)30/h1-10,12,19-20,30H,11H2,(H2,28,29,31).

What are the key properties of 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea?

1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea has a molecular weight of 471.45 g/mol, XLogP of 6.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea is sourced from PubChem (CID 126667847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).