tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate

C27H34F2N6O3 — CID 150169441

About tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 150169441) has the molecular formula C27H34F2N6O3 and a molecular weight of 528.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate
• PubChem CID: 150169441
• Molecular Formula: C27H34F2N6O3
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.27
• IUPAC Name: tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3nc(N4CCC(F)(F)C(CO)C4)cnc3C#N)cc2)CC1
• InChI: InChI=1S/C27H34F2N6O3/c1-26(2,3)38-25(37)34-11-8-19(9-12-34)18-4-6-21(7-5-18)32-24-22(14-30)31-15-23(33-24)35-13-10-27(28,29)20(16-35)17-36/h4-7,15,19-20,36H,8-13,16-17H2,1-3H3,(H,32,33)
• InChIKey: FJCZQLONIHLYHB-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 114.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 150169441) is tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3nc(N4CCC(F)(F)C(CO)C4)cnc3C#N)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate?

The InChIKey is FJCZQLONIHLYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O3/c1-26(2,3)38-25(37)34-11-8-19(9-12-34)18-4-6-21(7-5-18)32-24-22(14-30)31-15-23(33-24)35-13-10-27(28,29)20(16-35)17-36/h4-7,15,19-20,36H,8-13,16-17H2,1-3H3,(H,32,33).

What are the key properties of tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 528.60 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 150169441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).