3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile

C25H24F2N6O2S — CID 71247382

About 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile

3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile (PubChem CID 71247382) has the molecular formula C25H24F2N6O2S and a molecular weight of 510.57 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile.

Molecular Properties

• Compound Name: 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile
• PubChem CID: 71247382
• Molecular Formula: C25H24F2N6O2S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.16
• IUPAC Name: 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile
• SMILES: Cc1ccc(S(=O)(=O)c2c(F)cnc3[nH]cc(-c4ncc(F)c(NC(CC#N)C(C)(C)C)n4)c23)cc1
• InChI: InChI=1S/C25H24F2N6O2S/c1-14-5-7-15(8-6-14)36(34,35)21-17(26)12-31-24-20(21)16(11-29-24)22-30-13-18(27)23(33-22)32-19(9-10-28)25(2,3)4/h5-8,11-13,19H,9H2,1-4H3,(H,29,31)(H,30,32,33)
• InChIKey: LMCWKDCKMGXMPO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 124.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile?

The IUPAC name of 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile (CID 71247382) is 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile.

What is the SMILES notation for 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile?

The canonical SMILES for 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile is Cc1ccc(S(=O)(=O)c2c(F)cnc3[nH]cc(-c4ncc(F)c(NC(CC#N)C(C)(C)C)n4)c23)cc1.

What is the InChIKey of 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile?

The InChIKey is LMCWKDCKMGXMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2S/c1-14-5-7-15(8-6-14)36(34,35)21-17(26)12-31-24-20(21)16(11-29-24)22-30-13-18(27)23(33-22)32-19(9-10-28)25(2,3)4/h5-8,11-13,19H,9H2,1-4H3,(H,29,31)(H,30,32,33).

What are the key properties of 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile?

3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile has a molecular weight of 510.57 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-fluoro-2-[5-fluoro-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 71247382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).