2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile

C26H24F2N6O3S — CID 121369298

About 2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile

2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile (PubChem CID 121369298) has the molecular formula C26H24F2N6O3S and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile
• PubChem CID: 121369298
• Molecular Formula: C26H24F2N6O3S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.16
• IUPAC Name: 2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@](O)(CC#N)C4)n3)c3cc(F)cnc32)cc1
• InChI: InChI=1S/C26H24F2N6O3S/c1-16-4-6-19(7-5-16)38(36,37)34-15-21(20-11-17(27)13-31-25(20)34)23-30-14-22(28)24(33-23)32-18-3-2-8-26(35,12-18)9-10-29/h4-7,11,13-15,18,35H,2-3,8-9,12H2,1H3,(H,30,32,33)/t18?,26-/m1/s1
• InChIKey: ZTLJHRVSWQNONA-WQGFSJIWSA-N
• XLogP: 4.32
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile?

The IUPAC name of 2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile (CID 121369298) is 2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile.

What is the SMILES notation for 2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile?

The canonical SMILES for 2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@](O)(CC#N)C4)n3)c3cc(F)cnc32)cc1.

What is the InChIKey of 2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile?

The InChIKey is ZTLJHRVSWQNONA-WQGFSJIWSA-N. The full InChI is InChI=1S/C26H24F2N6O3S/c1-16-4-6-19(7-5-16)38(36,37)34-15-21(20-11-17(27)13-31-25(20)34)23-30-14-22(28)24(33-23)32-18-3-2-8-26(35,12-18)9-10-29/h4-7,11,13-15,18,35H,2-3,8-9,12H2,1H3,(H,30,32,33)/t18?,26-/m1/s1.

What are the key properties of 2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile?

2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile has a molecular weight of 538.58 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetonitrile is sourced from PubChem (CID 121369298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).