methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

C29H26FN5O3S — CID 100694415

About methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 100694415) has the molecular formula C29H26FN5O3S and a molecular weight of 543.62 g/mol. Its IUPAC name is methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• PubChem CID: 100694415
• Molecular Formula: C29H26FN5O3S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.17
• IUPAC Name: methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1
• InChI: InChI=1S/C29H26FN5O3S/c1-38-28(37)19-6-4-7-22(18-19)34-16-5-9-24(34)27-26(23-8-2-3-15-31-23)33-29(39)35(27)17-14-25(36)32-21-12-10-20(30)11-13-21/h2-13,15-16,18,26-27H,14,17H2,1H3,(H,32,36)(H,33,39)/t26-,27+/m1/s1
• InChIKey: JHCHXORKELLNMQ-SXOMAYOGSA-N
• XLogP: 4.80
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 100694415) is methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1.

What is the InChIKey of methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The InChIKey is JHCHXORKELLNMQ-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H26FN5O3S/c1-38-28(37)19-6-4-7-22(18-19)34-16-5-9-24(34)27-26(23-8-2-3-15-31-23)33-29(39)35(27)17-14-25(36)32-21-12-10-20(30)11-13-21/h2-13,15-16,18,26-27H,14,17H2,1H3,(H,32,36)(H,33,39)/t26-,27+/m1/s1.

What are the key properties of methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 543.62 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 100694415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).