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

C27H23FN6O3S — CID 100692319

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

N-(4-fluorophenyl)-3-[(4R,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100692319) has the molecular formula C27H23FN6O3S and a molecular weight of 530.59 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4R,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(4R,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100692319
• Molecular Formula: C27H23FN6O3S
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.15
• IUPAC Name: N-(4-fluorophenyl)-3-[(4R,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1
• InChI: InChI=1S/C27H23FN6O3S/c28-18-9-11-19(12-10-18)30-24(35)13-16-33-26(25(31-27(33)38)22-7-1-2-14-29-22)23-8-4-15-32(23)20-5-3-6-21(17-20)34(36)37/h1-12,14-15,17,25-26H,13,16H2,(H,30,35)(H,31,38)/t25-,26+/m0/s1
• InChIKey: GYYYINHGEUSKML-IZZNHLLZSA-N
• XLogP: 4.92
• TPSA: 105.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-fluorophenyl)-3-[(4R,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(4-fluorophenyl)-3-[(4R,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100692319) is N-(4-fluorophenyl)-3-[(4R,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(4-fluorophenyl)-3-[(4R,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc([N+](=O)[O-])c1)Nc1ccc(F)cc1.

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

The InChIKey is GYYYINHGEUSKML-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H23FN6O3S/c28-18-9-11-19(12-10-18)30-24(35)13-16-33-26(25(31-27(33)38)22-7-1-2-14-29-22)23-8-4-15-32(23)20-5-3-6-21(17-20)34(36)37/h1-12,14-15,17,25-26H,13,16H2,(H,30,35)(H,31,38)/t25-,26+/m0/s1.

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

N-(4-fluorophenyl)-3-[(4R,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 530.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(4R,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100692319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).