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

C27H22ClF2N5OS — CID 100696113

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

3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 100696113) has the molecular formula C27H22ClF2N5OS and a molecular weight of 538.02 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• PubChem CID: 100696113
• Molecular Formula: C27H22ClF2N5OS
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.12
• IUPAC Name: 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• SMILES: O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1)Nc1ccccc1F
• InChI: InChI=1S/C27H22ClF2N5OS/c28-18-16-17(10-11-19(18)29)34-14-5-9-23(34)26-25(22-8-3-4-13-31-22)33-27(37)35(26)15-12-24(36)32-21-7-2-1-6-20(21)30/h1-11,13-14,16,25-26H,12,15H2,(H,32,36)(H,33,37)/t25-,26+/m1/s1
• InChIKey: LLYLFRHYIAIMHS-FTJBHMTQSA-N
• XLogP: 5.81
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	5.81
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 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (CID 100696113) is 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1)Nc1ccccc1F.

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

The InChIKey is LLYLFRHYIAIMHS-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H22ClF2N5OS/c28-18-16-17(10-11-19(18)29)34-14-5-9-23(34)26-25(22-8-3-4-13-31-22)33-27(37)35(26)15-12-24(36)32-21-7-2-1-6-20(21)30/h1-11,13-14,16,25-26H,12,15H2,(H,32,36)(H,33,37)/t25-,26+/m1/s1.

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

3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 538.02 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 100696113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).