tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate

C22H35F2N5O4 — CID 169192459

About tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 169192459) has the molecular formula C22H35F2N5O4 and a molecular weight of 471.55 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 169192459
• Molecular Formula: C22H35F2N5O4
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.27
• IUPAC Name: tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CC(F)(F)CCN1C(=O)OC(C)(C)C)C(=O)NCc1cnn(C)c1
• InChI: InChI=1S/C22H35F2N5O4/c1-14(2)9-16(18(30)25-11-15-12-26-28(6)13-15)27-19(31)17-10-22(23,24)7-8-29(17)20(32)33-21(3,4)5/h12-14,16-17H,7-11H2,1-6H3,(H,25,30)(H,27,31)/t16-,17-/m0/s1
• InChIKey: ANVVCPFTVTVDEF-IRXDYDNUSA-N
• XLogP: 2.60
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 169192459) is tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate is CC(C)C[C@H](NC(=O)[C@@H]1CC(F)(F)CCN1C(=O)OC(C)(C)C)C(=O)NCc1cnn(C)c1.

What is the InChIKey of tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is ANVVCPFTVTVDEF-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H35F2N5O4/c1-14(2)9-16(18(30)25-11-15-12-26-28(6)13-15)27-19(31)17-10-22(23,24)7-8-29(17)20(32)33-21(3,4)5/h12-14,16-17H,7-11H2,1-6H3,(H,25,30)(H,27,31)/t16-,17-/m0/s1.

What are the key properties of tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 471.55 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 169192459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).