5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide

C25H28FN4O4PS — CID 143627201

About 5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide

5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide (PubChem CID 143627201) has the molecular formula C25H28FN4O4PS and a molecular weight of 530.56 g/mol. Its IUPAC name is 5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide
• PubChem CID: 143627201
• Molecular Formula: C25H28FN4O4PS
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.16
• IUPAC Name: 5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide
• SMILES: CNC(=O)C1(N(C)C=O)Cc2ccc(NC(=O)CN3C(=O)CSC[C@H]3c3cc(F)cc(P)c3)cc2C1
• InChI: InChI=1S/C25H28FN4O4PS/c1-27-24(34)25(29(2)14-31)9-15-3-4-19(6-17(15)10-25)28-22(32)11-30-21(12-36-13-23(30)33)16-5-18(26)8-20(35)7-16/h3-8,14,21H,9-13,35H2,1-2H3,(H,27,34)(H,28,32)/t21-,25?/m0/s1
• InChIKey: LRYCYFMIOXGPMO-BWDMCYIDSA-N
• XLogP: 1.25
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide?

The IUPAC name of 5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide (CID 143627201) is 5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide.

What is the SMILES notation for 5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide?

The canonical SMILES for 5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide is CNC(=O)C1(N(C)C=O)Cc2ccc(NC(=O)CN3C(=O)CSC[C@H]3c3cc(F)cc(P)c3)cc2C1.

What is the InChIKey of 5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide?

The InChIKey is LRYCYFMIOXGPMO-BWDMCYIDSA-N. The full InChI is InChI=1S/C25H28FN4O4PS/c1-27-24(34)25(29(2)14-31)9-15-3-4-19(6-17(15)10-25)28-22(32)11-30-21(12-36-13-23(30)33)16-5-18(26)8-20(35)7-16/h3-8,14,21H,9-13,35H2,1-2H3,(H,27,34)(H,28,32)/t21-,25?/m0/s1.

What are the key properties of 5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide?

5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide has a molecular weight of 530.56 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(3R)-3-(3-fluoro-5-phosphanylphenyl)-5-oxothiomorpholin-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 143627201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).