N-(2-fluorophenyl)-3-[4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]propanamide

C30H30FN5OS — CID 133209062

About N-(2-fluorophenyl)-3-[4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]propanamide

N-(2-fluorophenyl)-3-[4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]propanamide (PubChem CID 133209062) has the molecular formula C30H30FN5OS and a molecular weight of 527.67 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-3-[4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]propanamide
• PubChem CID: 133209062
• Molecular Formula: C30H30FN5OS
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.22
• IUPAC Name: N-(2-fluorophenyl)-3-[4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]propanamide
• SMILES: Cc1c(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n(-c2ccccc2)c1C
• InChI: InChI=1S/C30H30FN5OS/c1-19-20(2)36(22-11-5-4-6-12-22)21(3)27(19)29-28(25-15-9-10-17-32-25)34-30(38)35(29)18-16-26(37)33-24-14-8-7-13-23(24)31/h4-15,17,28-29H,16,18H2,1-3H3,(H,33,37)(H,34,38)
• InChIKey: PPRHEVLABIXHDV-UHFFFAOYSA-N
• XLogP: 5.94
• 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	527.67
LogP ≤ 5	5.94
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-[4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-fluorophenyl)-3-[4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]propanamide (CID 133209062) is N-(2-fluorophenyl)-3-[4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2-fluorophenyl)-3-[4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]propanamide is Cc1c(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n(-c2ccccc2)c1C.

What is the InChIKey of N-(2-fluorophenyl)-3-[4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]propanamide?

The InChIKey is PPRHEVLABIXHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5OS/c1-19-20(2)36(22-11-5-4-6-12-22)21(3)27(19)29-28(25-15-9-10-17-32-25)34-30(38)35(29)18-16-26(37)33-24-14-8-7-13-23(24)31/h4-15,17,28-29H,16,18H2,1-3H3,(H,33,37)(H,34,38).

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

N-(2-fluorophenyl)-3-[4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]propanamide has a molecular weight of 527.67 g/mol, XLogP of 5.94, 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-[4-pyridin-2-yl-2-sulfanylidene-5-(2,4,5-trimethyl-1-phenylpyrrol-3-yl)imidazolidin-1-yl]propanamide is sourced from PubChem (CID 133209062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).