tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C24H26ClF2N3O4 — CID 165403447

About tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 165403447) has the molecular formula C24H26ClF2N3O4 and a molecular weight of 493.94 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• PubChem CID: 165403447
• Molecular Formula: C24H26ClF2N3O4
• Molecular Weight: 493.94 g/mol
• Exact Mass: 493.16
• IUPAC Name: tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• SMILES: C[C@@H]1c2c(ccc(-c3nccc(CCl)c3F)c2F)C(=O)N1[C@@H](CCC(=O)OC(C)(C)C)C(N)=O
• InChI: InChI=1S/C24H26ClF2N3O4/c1-12-18-14(5-6-15(20(18)27)21-19(26)13(11-25)9-10-29-21)23(33)30(12)16(22(28)32)7-8-17(31)34-24(2,3)4/h5-6,9-10,12,16H,7-8,11H2,1-4H3,(H2,28,32)/t12-,16+/m1/s1
• InChIKey: SRHNJLKBVDQDGU-WBMJQRKESA-N
• XLogP: 4.26
• TPSA: 102.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.94
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 165403447) is tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is C[C@@H]1c2c(ccc(-c3nccc(CCl)c3F)c2F)C(=O)N1[C@@H](CCC(=O)OC(C)(C)C)C(N)=O.

What is the InChIKey of tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The InChIKey is SRHNJLKBVDQDGU-WBMJQRKESA-N. The full InChI is InChI=1S/C24H26ClF2N3O4/c1-12-18-14(5-6-15(20(18)27)21-19(26)13(11-25)9-10-29-21)23(33)30(12)16(22(28)32)7-8-17(31)34-24(2,3)4/h5-6,9-10,12,16H,7-8,11H2,1-4H3,(H2,28,32)/t12-,16+/m1/s1.

What are the key properties of tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 493.94 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 165403447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).