N-[2-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

C28H25ClFN5OS — CID 100551109

About N-[2-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

N-[2-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 100551109) has the molecular formula C28H25ClFN5OS and a molecular weight of 534.06 g/mol. Its IUPAC name is N-[2-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• PubChem CID: 100551109
• Molecular Formula: C28H25ClFN5OS
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.15
• IUPAC Name: N-[2-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1Cl
• InChI: InChI=1S/C28H25ClFN5OS/c1-17(2)27(36)32-22-13-12-20(16-21(22)29)35-26(25(33-28(35)37)23-6-3-4-14-31-23)24-7-5-15-34(24)19-10-8-18(30)9-11-19/h3-17,25-26H,1-2H3,(H,32,36)(H,33,37)/t25-,26-/m0/s1
• InChIKey: OUZQTCUVJYOCFY-UIOOFZCWSA-N
• XLogP: 6.44
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	6.44
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-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 100551109) is N-[2-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[2-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[2-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(F)cc2)cc1Cl.

What is the InChIKey of N-[2-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The InChIKey is OUZQTCUVJYOCFY-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H25ClFN5OS/c1-17(2)27(36)32-22-13-12-20(16-21(22)29)35-26(25(33-28(35)37)23-6-3-4-14-31-23)24-7-5-15-34(24)19-10-8-18(30)9-11-19/h3-17,25-26H,1-2H3,(H,32,36)(H,33,37)/t25-,26-/m0/s1.

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

N-[2-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 534.06 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4R,5R)-5-[1-(4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100551109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).