1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea

C23H24F2N4O — CID 156574528

About 1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea

1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea (PubChem CID 156574528) has the molecular formula C23H24F2N4O and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea
• PubChem CID: 156574528
• Molecular Formula: C23H24F2N4O
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.19
• IUPAC Name: 1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea
• SMILES: Cc1cc(NC(=O)Nc2c[nH]c3cc(F)c(F)cc23)cnc1C1CC2CCC(C2)C1
• InChI: InChI=1S/C23H24F2N4O/c1-12-4-16(10-27-22(12)15-6-13-2-3-14(5-13)7-15)28-23(30)29-21-11-26-20-9-19(25)18(24)8-17(20)21/h4,8-11,13-15,26H,2-3,5-7H2,1H3,(H2,28,29,30)
• InChIKey: REXYTDWLZSNENH-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 69.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea?

The IUPAC name of 1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea (CID 156574528) is 1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea.

What is the SMILES notation for 1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea?

The canonical SMILES for 1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea is Cc1cc(NC(=O)Nc2c[nH]c3cc(F)c(F)cc23)cnc1C1CC2CCC(C2)C1.

What is the InChIKey of 1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea?

The InChIKey is REXYTDWLZSNENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O/c1-12-4-16(10-27-22(12)15-6-13-2-3-14(5-13)7-15)28-23(30)29-21-11-26-20-9-19(25)18(24)8-17(20)21/h4,8-11,13-15,26H,2-3,5-7H2,1H3,(H2,28,29,30).

What are the key properties of 1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea?

1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea has a molecular weight of 410.47 g/mol, XLogP of 6.09, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea is sourced from PubChem (CID 156574528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).