N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C30H29FN6O4S — CID 100698885

About N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100698885) has the molecular formula C30H29FN6O4S and a molecular weight of 588.67 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100698885
• Molecular Formula: C30H29FN6O4S
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.20
• IUPAC Name: N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c1C
• InChI: InChI=1S/C30H29FN6O4S/c1-18-16-21(19(2)36(18)25-17-20(37(39)40)11-12-26(25)41-3)29-28(24-10-6-7-14-32-24)34-30(42)35(29)15-13-27(38)33-23-9-5-4-8-22(23)31/h4-12,14,16-17,28-29H,13,15H2,1-3H3,(H,33,38)(H,34,42)/t28-,29-/m1/s1
• InChIKey: ZPDLMQLAFLJEDI-FQLXRVMXSA-N
• XLogP: 5.55
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100698885) is N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

What is the SMILES notation for N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c1C.

What is the InChIKey of N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The InChIKey is ZPDLMQLAFLJEDI-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H29FN6O4S/c1-18-16-21(19(2)36(18)25-17-20(37(39)40)11-12-26(25)41-3)29-28(24-10-6-7-14-32-24)34-30(42)35(29)15-13-27(38)33-23-9-5-4-8-22(23)31/h4-12,14,16-17,28-29H,13,15H2,1-3H3,(H,33,38)(H,34,42)/t28-,29-/m1/s1.

What are the key properties of N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 588.67 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100698885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).