(6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol

C27H37F2N5O4 — CID 118656548

About (6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol

(6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (PubChem CID 118656548) has the molecular formula C27H37F2N5O4 and a molecular weight of 533.62 g/mol. Its IUPAC name is (6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol.

Molecular Properties

• Compound Name: (6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
• PubChem CID: 118656548
• Molecular Formula: C27H37F2N5O4
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.28
• IUPAC Name: (6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
• SMILES: CN1CCN(c2cccc(C(F)(F)[C@H](O)NCc3ccc4c(c3)CN(C3CC[C@@H](O)NC3O)[C@H]4O)c2)CC1
• InChI: InChI=1S/C27H37F2N5O4/c1-32-9-11-33(12-10-32)20-4-2-3-19(14-20)27(28,29)26(38)30-15-17-5-6-21-18(13-17)16-34(25(21)37)22-7-8-23(35)31-24(22)36/h2-6,13-14,22-26,30-31,35-38H,7-12,15-16H2,1H3/t22?,23-,24?,25+,26+/m1/s1
• InChIKey: RFOGIIMFRBEWEY-QXCBKUAXSA-N
• XLogP: 0.83
• TPSA: 114.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The IUPAC name of (6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (CID 118656548) is (6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol.

What is the SMILES notation for (6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The canonical SMILES for (6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is CN1CCN(c2cccc(C(F)(F)[C@H](O)NCc3ccc4c(c3)CN(C3CC[C@@H](O)NC3O)[C@H]4O)c2)CC1.

What is the InChIKey of (6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The InChIKey is RFOGIIMFRBEWEY-QXCBKUAXSA-N. The full InChI is InChI=1S/C27H37F2N5O4/c1-32-9-11-33(12-10-32)20-4-2-3-19(14-20)27(28,29)26(38)30-15-17-5-6-21-18(13-17)16-34(25(21)37)22-7-8-23(35)31-24(22)36/h2-6,13-14,22-26,30-31,35-38H,7-12,15-16H2,1H3/t22?,23-,24?,25+,26+/m1/s1.

What are the key properties of (6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

(6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol has a molecular weight of 533.62 g/mol, XLogP of 0.83, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(1S)-5-[[[(1S)-2,2-difluoro-1-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is sourced from PubChem (CID 118656548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).