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

C27H24FN5OS — CID 100701301

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

N-(2-fluorophenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100701301) has the molecular formula C27H24FN5OS and a molecular weight of 485.59 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100701301
• Molecular Formula: C27H24FN5OS
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.17
• IUPAC Name: N-(2-fluorophenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(-c2ccccc2)c1)Nc1ccccc1F
• InChI: InChI=1S/C27H24FN5OS/c28-21-10-4-5-11-22(21)30-24(34)14-17-33-26(25(31-27(33)35)23-12-6-7-15-29-23)19-13-16-32(18-19)20-8-2-1-3-9-20/h1-13,15-16,18,25-26H,14,17H2,(H,30,34)(H,31,35)/t25-,26-/m1/s1
• InChIKey: HDLJJAYVRSAULC-CLJLJLNGSA-N
• XLogP: 5.01
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-fluorophenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100701301) is N-(2-fluorophenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-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-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(2-fluorophenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(-c2ccccc2)c1)Nc1ccccc1F.

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

The InChIKey is HDLJJAYVRSAULC-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H24FN5OS/c28-21-10-4-5-11-22(21)30-24(34)14-17-33-26(25(31-27(33)35)23-12-6-7-15-29-23)19-13-16-32(18-19)20-8-2-1-3-9-20/h1-13,15-16,18,25-26H,14,17H2,(H,30,34)(H,31,35)/t25-,26-/m1/s1.

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

N-(2-fluorophenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 485.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100701301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).