3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea

C28H31F3N6O3S — CID 67988121

About 3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea

3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea (PubChem CID 67988121) has the molecular formula C28H31F3N6O3S and a molecular weight of 588.66 g/mol. Its IUPAC name is 3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea
• PubChem CID: 67988121
• Molecular Formula: C28H31F3N6O3S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.21
• IUPAC Name: 3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea
• SMILES: Cc1ccc(S(=O)(=O)N2CC(c3nc(NC4CCCC(NC(=O)N(C)C)C4)c(F)cc3F)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C28H31F3N6O3S/c1-16-7-9-20(10-8-16)41(39,40)37-15-22(21-11-17(29)14-32-27(21)37)25-23(30)13-24(31)26(35-25)33-18-5-4-6-19(12-18)34-28(38)36(2)3/h7-11,13-14,18-19,22H,4-6,12,15H2,1-3H3,(H,33,35)(H,34,38)
• InChIKey: VLLSGECHNGMKSV-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea?

The IUPAC name of 3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea (CID 67988121) is 3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea?

The canonical SMILES for 3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea is Cc1ccc(S(=O)(=O)N2CC(c3nc(NC4CCCC(NC(=O)N(C)C)C4)c(F)cc3F)c3cc(F)cnc32)cc1.

What is the InChIKey of 3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea?

The InChIKey is VLLSGECHNGMKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O3S/c1-16-7-9-20(10-8-16)41(39,40)37-15-22(21-11-17(29)14-32-27(21)37)25-23(30)13-24(31)26(35-25)33-18-5-4-6-19(12-18)34-28(38)36(2)3/h7-11,13-14,18-19,22H,4-6,12,15H2,1-3H3,(H,33,35)(H,34,38).

What are the key properties of 3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea?

3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea has a molecular weight of 588.66 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 67988121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).