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

C29H28FN5O2S — CID 100694123

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

N-(4-fluorophenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100694123) has the molecular formula C29H28FN5O2S and a molecular weight of 529.64 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100694123
• Molecular Formula: C29H28FN5O2S
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.19
• IUPAC Name: N-(4-fluorophenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: COc1ccc(-n2c(C)ccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H28FN5O2S/c1-19-6-15-25(35(19)22-11-13-23(37-2)14-12-22)28-27(24-5-3-4-17-31-24)33-29(38)34(28)18-16-26(36)32-21-9-7-20(30)8-10-21/h3-15,17,27-28H,16,18H2,1-2H3,(H,32,36)(H,33,38)/t27-,28-/m1/s1
• InChIKey: VTYAQUSPGYKBOB-VSGBNLITSA-N
• XLogP: 5.33
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(4-fluorophenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100694123) is N-(4-fluorophenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(4-fluorophenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is COc1ccc(-n2c(C)ccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)cc1.

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

The InChIKey is VTYAQUSPGYKBOB-VSGBNLITSA-N. The full InChI is InChI=1S/C29H28FN5O2S/c1-19-6-15-25(35(19)22-11-13-23(37-2)14-12-22)28-27(24-5-3-4-17-31-24)33-29(38)34(28)18-16-26(36)32-21-9-7-20(30)8-10-21/h3-15,17,27-28H,16,18H2,1-2H3,(H,32,36)(H,33,38)/t27-,28-/m1/s1.

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

N-(4-fluorophenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 529.64 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(4S,5S)-5-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100694123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).