tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate

C28H33F2N5O2 — CID 58431793

About tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate (PubChem CID 58431793) has the molecular formula C28H33F2N5O2 and a molecular weight of 509.60 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate
• PubChem CID: 58431793
• Molecular Formula: C28H33F2N5O2
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.26
• IUPAC Name: tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(Cc2ccccc2)C1c1cc(F)ccc1F
• InChI: InChI=1S/C28H33F2N5O2/c1-28(2,3)37-27(36)32-24-12-21(34-15-19-13-31-33-25(19)17-34)16-35(14-18-7-5-4-6-8-18)26(24)22-11-20(29)9-10-23(22)30/h4-11,13,21,24,26H,12,14-17H2,1-3H3,(H,31,33)(H,32,36)/t21-,24+,26?/m1/s1
• InChIKey: JBKYTGLZONZKSF-LTWQYWIZSA-N
• XLogP: 4.91
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate (CID 58431793) is tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(Cc2ccccc2)C1c1cc(F)ccc1F.

What is the InChIKey of tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate?

The InChIKey is JBKYTGLZONZKSF-LTWQYWIZSA-N. The full InChI is InChI=1S/C28H33F2N5O2/c1-28(2,3)37-27(36)32-24-12-21(34-15-19-13-31-33-25(19)17-34)16-35(14-18-7-5-4-6-8-18)26(24)22-11-20(29)9-10-23(22)30/h4-11,13,21,24,26H,12,14-17H2,1-3H3,(H,31,33)(H,32,36)/t21-,24+,26?/m1/s1.

What are the key properties of tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate?

tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate has a molecular weight of 509.60 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 58431793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).