2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane

C29H38F4N8O2 — CID 176685131

About 2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane

2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane (PubChem CID 176685131) has the molecular formula C29H38F4N8O2 and a molecular weight of 606.67 g/mol. Its IUPAC name is 2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane.

Molecular Properties

• Compound Name: 2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane
• PubChem CID: 176685131
• Molecular Formula: C29H38F4N8O2
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.31
• IUPAC Name: 2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane
• SMILES: CC.CC.CC1CN(c2ncnc3c2C(C)(COC(F)F)CN3c2cc(C#N)ccn2)CCN1C(=O)C(C#N)(CF)CF
• InChI: InChI=1S/C25H26F4N8O2.2C2H6/c1-16-9-35(5-6-36(16)22(38)25(10-26,11-27)12-31)20-19-21(34-15-33-20)37(13-24(19,2)14-39-23(28)29)18-7-17(8-30)3-4-32-18;2*1-2/h3-4,7,15-16,23H,5-6,9-11,13-14H2,1-2H3;2*1-2H3
• InChIKey: NYZDJHJIKDMRMG-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane?

The IUPAC name of 2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane (CID 176685131) is 2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane.

What is the SMILES notation for 2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane?

The canonical SMILES for 2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane is CC.CC.CC1CN(c2ncnc3c2C(C)(COC(F)F)CN3c2cc(C#N)ccn2)CCN1C(=O)C(C#N)(CF)CF.

What is the InChIKey of 2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane?

The InChIKey is NYZDJHJIKDMRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N8O2.2C2H6/c1-16-9-35(5-6-36(16)22(38)25(10-26,11-27)12-31)20-19-21(34-15-33-20)37(13-24(19,2)14-39-23(28)29)18-7-17(8-30)3-4-32-18;2*1-2/h3-4,7,15-16,23H,5-6,9-11,13-14H2,1-2H3;2*1-2H3.

What are the key properties of 2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane?

2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane has a molecular weight of 606.67 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]-5-(difluoromethoxymethyl)-5-methyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile;ethane is sourced from PubChem (CID 176685131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).