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

C29H27F2N5OS — CID 100689705

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

N-(4-fluorophenyl)-3-[(4S,5R)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100689705) has the molecular formula C29H27F2N5OS and a molecular weight of 531.63 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4S,5R)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(4S,5R)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100689705
• Molecular Formula: C29H27F2N5OS
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.19
• IUPAC Name: N-(4-fluorophenyl)-3-[(4S,5R)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1-c1cccc(F)c1
• InChI: InChI=1S/C29H27F2N5OS/c1-18-16-24(19(2)36(18)23-7-5-6-21(31)17-23)28-27(25-8-3-4-14-32-25)34-29(38)35(28)15-13-26(37)33-22-11-9-20(30)10-12-22/h3-12,14,16-17,27-28H,13,15H2,1-2H3,(H,33,37)(H,34,38)/t27-,28-/m1/s1
• InChIKey: XNRCHGPQPNRLOK-VSGBNLITSA-N
• XLogP: 5.77
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-fluorophenyl)-3-[(4S,5R)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100689705) is N-(4-fluorophenyl)-3-[(4S,5R)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(4-fluorophenyl)-3-[(4S,5R)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1-c1cccc(F)c1.

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

The InChIKey is XNRCHGPQPNRLOK-VSGBNLITSA-N. The full InChI is InChI=1S/C29H27F2N5OS/c1-18-16-24(19(2)36(18)23-7-5-6-21(31)17-23)28-27(25-8-3-4-14-32-25)34-29(38)35(28)15-13-26(37)33-22-11-9-20(30)10-12-22/h3-12,14,16-17,27-28H,13,15H2,1-2H3,(H,33,37)(H,34,38)/t27-,28-/m1/s1.

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

N-(4-fluorophenyl)-3-[(4S,5R)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 531.63 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(4S,5R)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100689705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).