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

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

N-(4-fluorophenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100694047) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound Name	N-(4-fluorophenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID	100694047
Molecular Formula	C22H22FN5OS
Molecular Weight	423.52 g/mol
Exact Mass	423.15
IUPAC Name	N-(4-fluorophenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILES	Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)[nH]1
InChI	InChI=1S/C22H22FN5OS/c1-14-5-10-18(25-14)21-20(17-4-2-3-12-24-17)27-22(30)28(21)13-11-19(29)26-16-8-6-15(23)7-9-16/h2-10,12,20-21,25H,11,13H2,1H3,(H,26,29)(H,27,30)/t20-,21+/m0/s1
InChIKey	OGTQQNAMNHNAGJ-LEWJYISDSA-N
XLogP	3.86
TPSA	73.05 Å²
H-Bond Donors	3
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-(4-fluorophenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100694047) is N-(4-fluorophenyl)-3-[(4R,5S)-5-(5-methyl-1H-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-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(4-fluorophenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)[nH]1.

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

The InChIKey is OGTQQNAMNHNAGJ-LEWJYISDSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-14-5-10-18(25-14)21-20(17-4-2-3-12-24-17)27-22(30)28(21)13-11-19(29)26-16-8-6-15(23)7-9-16/h2-10,12,20-21,25H,11,13H2,1H3,(H,26,29)(H,27,30)/t20-,21+/m0/s1.

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

N-(4-fluorophenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 423.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100694047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).