9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate

C28H20F2N2O3S — CID 129079197

About 9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate (PubChem CID 129079197) has the molecular formula C28H20F2N2O3S and a molecular weight of 502.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
• PubChem CID: 129079197
• Molecular Formula: C28H20F2N2O3S
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.12
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
• SMILES: O=Cc1cccnc1Sc1c(F)ccc(F)c1CNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H20F2N2O3S/c29-24-11-12-25(30)26(36-27-17(15-33)6-5-13-31-27)22(24)14-32-28(34)35-16-23-20-9-3-1-7-18(20)19-8-2-4-10-21(19)23/h1-13,15,23H,14,16H2,(H,32,34)
• InChIKey: CPUBVXJRWUZBKJ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate (CID 129079197) is 9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate is O=Cc1cccnc1Sc1c(F)ccc(F)c1CNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate?

The InChIKey is CPUBVXJRWUZBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N2O3S/c29-24-11-12-25(30)26(36-27-17(15-33)6-5-13-31-27)22(24)14-32-28(34)35-16-23-20-9-3-1-7-18(20)19-8-2-4-10-21(19)23/h1-13,15,23H,14,16H2,(H,32,34).

What are the key properties of 9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate has a molecular weight of 502.54 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate is sourced from PubChem (CID 129079197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).