tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate

C21H30FIN6O3 — CID 147815640

About tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate

tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate (PubChem CID 147815640) has the molecular formula C21H30FIN6O3 and a molecular weight of 560.41 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate
• PubChem CID: 147815640
• Molecular Formula: C21H30FIN6O3
• Molecular Weight: 560.41 g/mol
• Exact Mass: 560.14
• IUPAC Name: tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate
• SMILES: Cc1nc2c(I)nn(C3CCCCO3)c2nc1N1CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C1
• InChI: InChI=1S/C21H30FIN6O3/c1-12-18(28-9-8-14(13(22)11-28)25-20(30)32-21(2,3)4)26-19-16(24-12)17(23)27-29(19)15-7-5-6-10-31-15/h13-15H,5-11H2,1-4H3,(H,25,30)/t13-,14+,15?/m1/s1
• InChIKey: HOFYMIXZGIFTII-GNXJLENFSA-N
• XLogP: 3.88
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.41
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate (CID 147815640) is tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate is Cc1nc2c(I)nn(C3CCCCO3)c2nc1N1CC[C@H](NC(=O)OC(C)(C)C)[C@H](F)C1.

What is the InChIKey of tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate?

The InChIKey is HOFYMIXZGIFTII-GNXJLENFSA-N. The full InChI is InChI=1S/C21H30FIN6O3/c1-12-18(28-9-8-14(13(22)11-28)25-20(30)32-21(2,3)4)26-19-16(24-12)17(23)27-29(19)15-7-5-6-10-31-15/h13-15H,5-11H2,1-4H3,(H,25,30)/t13-,14+,15?/m1/s1.

What are the key properties of tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate?

tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate has a molecular weight of 560.41 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4S)-3-fluoro-1-[3-iodo-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 147815640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).