6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile

C26H24F2N6O2S — CID 86706643

About 6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile

6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile (PubChem CID 86706643) has the molecular formula C26H24F2N6O2S and a molecular weight of 522.58 g/mol. Its IUPAC name is 6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile
• PubChem CID: 86706643
• Molecular Formula: C26H24F2N6O2S
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.16
• IUPAC Name: 6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](N)C4)c(F)cc3C#N)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H24F2N6O2S/c1-15-5-7-20(8-6-15)37(35,36)34-14-22(21-10-17(27)13-31-26(21)34)24-16(12-29)9-23(28)25(33-24)32-19-4-2-3-18(30)11-19/h5-10,13-14,18-19H,2-4,11,30H2,1H3,(H,32,33)/t18-,19+/m1/s1
• InChIKey: WWWFMIJZAUKLHD-MOPGFXCFSA-N
• XLogP: 4.48
• TPSA: 126.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile (CID 86706643) is 6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](N)C4)c(F)cc3C#N)c3cc(F)cnc32)cc1.

What is the InChIKey of 6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile?

The InChIKey is WWWFMIJZAUKLHD-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H24F2N6O2S/c1-15-5-7-20(8-6-15)37(35,36)34-14-22(21-10-17(27)13-31-26(21)34)24-16(12-29)9-23(28)25(33-24)32-19-4-2-3-18(30)11-19/h5-10,13-14,18-19H,2-4,11,30H2,1H3,(H,32,33)/t18-,19+/m1/s1.

What are the key properties of 6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile?

6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile has a molecular weight of 522.58 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 86706643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).