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

C27H23F2N5OS — CID 100699449

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

N-(2-fluorophenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100699449) has the molecular formula C27H23F2N5OS and a molecular weight of 503.58 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100699449
• Molecular Formula: C27H23F2N5OS
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.16
• IUPAC Name: N-(2-fluorophenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F)Nc1ccccc1F
• InChI: InChI=1S/C27H23F2N5OS/c28-18-8-1-3-10-20(18)31-24(35)14-17-34-26(25(32-27(34)36)21-11-5-6-15-30-21)23-13-7-16-33(23)22-12-4-2-9-19(22)29/h1-13,15-16,25-26H,14,17H2,(H,31,35)(H,32,36)/t25-,26+/m0/s1
• InChIKey: XOCMKFMRAVZRRG-IZZNHLLZSA-N
• XLogP: 5.15
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	5.15
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-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-fluorophenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100699449) is N-(2-fluorophenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)pyrrol-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-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(2-fluorophenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1F)Nc1ccccc1F.

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

The InChIKey is XOCMKFMRAVZRRG-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H23F2N5OS/c28-18-8-1-3-10-20(18)31-24(35)14-17-34-26(25(32-27(34)36)21-11-5-6-15-30-21)23-13-7-16-33(23)22-12-4-2-9-19(22)29/h1-13,15-16,25-26H,14,17H2,(H,31,35)(H,32,36)/t25-,26+/m0/s1.

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

N-(2-fluorophenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 503.58 g/mol, XLogP of 5.15, 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-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100699449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).