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

C27H24FN5OS — CID 100699242

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

N-(2-fluorophenyl)-3-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100699242) has the molecular formula C27H24FN5OS and a molecular weight of 485.59 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-3-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100699242
• Molecular Formula: C27H24FN5OS
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.17
• IUPAC Name: N-(2-fluorophenyl)-3-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1)Nc1ccccc1F
• InChI: InChI=1S/C27H24FN5OS/c28-20-11-4-5-12-21(20)30-24(34)15-18-33-26(25(31-27(33)35)22-13-6-7-16-29-22)23-14-8-17-32(23)19-9-2-1-3-10-19/h1-14,16-17,25-26H,15,18H2,(H,30,34)(H,31,35)/t25-,26+/m0/s1
• InChIKey: KIQSDKKFNVKVHL-IZZNHLLZSA-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-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-fluorophenyl)-3-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100699242) is N-(2-fluorophenyl)-3-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2-fluorophenyl)-3-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1)Nc1ccccc1F.

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

The InChIKey is KIQSDKKFNVKVHL-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H24FN5OS/c28-20-11-4-5-12-21(20)30-24(34)15-18-33-26(25(31-27(33)35)22-13-6-7-16-29-22)23-14-8-17-32(23)19-9-2-1-3-10-19/h1-14,16-17,25-26H,15,18H2,(H,30,34)(H,31,35)/t25-,26+/m0/s1.

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

N-(2-fluorophenyl)-3-[(4R,5S)-5-(1-phenylpyrrol-2-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-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100699242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).