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

C28H31F2N5O3 — CID 123321976

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

tert-butyl N-[(2R,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-oxopiperidin-3-yl]carbamate (PubChem CID 123321976) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is tert-butyl N-[(2R,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-oxopiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-oxopiperidin-3-yl]carbamate
• PubChem CID: 123321976
• Molecular Formula: C28H31F2N5O3
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.24
• IUPAC Name: tert-butyl N-[(2R,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-oxopiperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1C[C@@H](N2Cc3cn[nH]c3C2)C(=O)N(Cc2ccccc2)[C@@H]1c1cc(F)ccc1F
• InChI: InChI=1S/C28H31F2N5O3/c1-28(2,3)38-27(37)32-22-12-24(34-15-18-13-31-33-23(18)16-34)26(36)35(14-17-7-5-4-6-8-17)25(22)20-11-19(29)9-10-21(20)30/h4-11,13,22,24-25H,12,14-16H2,1-3H3,(H,31,33)(H,32,37)/t22?,24-,25-/m1/s1
• InChIKey: QBQKBWKJIZUFDG-QJBRXVLMSA-N
• XLogP: 4.44
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2R,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-oxopiperidin-3-yl]carbamate (CID 123321976) is tert-butyl N-[(2R,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-oxopiperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-oxopiperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1C[C@@H](N2Cc3cn[nH]c3C2)C(=O)N(Cc2ccccc2)[C@@H]1c1cc(F)ccc1F.

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

The InChIKey is QBQKBWKJIZUFDG-QJBRXVLMSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-28(2,3)38-27(37)32-22-12-24(34-15-18-13-31-33-23(18)16-34)26(36)35(14-17-7-5-4-6-8-17)25(22)20-11-19(29)9-10-21(20)30/h4-11,13,22,24-25H,12,14-16H2,1-3H3,(H,31,33)(H,32,37)/t22?,24-,25-/m1/s1.

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

tert-butyl N-[(2R,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-oxopiperidin-3-yl]carbamate has a molecular weight of 523.58 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,5R)-1-benzyl-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-6-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 123321976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).