(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

C30H28Cl2FN5S — CID 100517272

About (4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100517272) has the molecular formula C30H28Cl2FN5S and a molecular weight of 580.56 g/mol. Its IUPAC name is (4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100517272
• Molecular Formula: C30H28Cl2FN5S
• Molecular Weight: 580.56 g/mol
• Exact Mass: 579.14
• IUPAC Name: (4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3-c3ccc(F)c(Cl)c3)cc2Cl)CC1
• InChI: InChI=1S/C30H28Cl2FN5S/c1-19-11-15-36(16-12-19)26-10-8-21(18-23(26)32)38-29(28(35-30(38)39)25-5-2-3-13-34-25)27-6-4-14-37(27)20-7-9-24(33)22(31)17-20/h2-10,13-14,17-19,28-29H,11-12,15-16H2,1H3,(H,35,39)/t28-,29+/m1/s1
• InChIKey: SAEJGLZUUGZGKN-WDYNHAJCSA-N
• XLogP: 7.73
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100517272) is (4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3-c3ccc(F)c(Cl)c3)cc2Cl)CC1.

What is the InChIKey of (4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is SAEJGLZUUGZGKN-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H28Cl2FN5S/c1-19-11-15-36(16-12-19)26-10-8-21(18-23(26)32)38-29(28(35-30(38)39)25-5-2-3-13-34-25)27-6-4-14-37(27)20-7-9-24(33)22(31)17-20/h2-10,13-14,17-19,28-29H,11-12,15-16H2,1H3,(H,35,39)/t28-,29+/m1/s1.

What are the key properties of (4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 580.56 g/mol, XLogP of 7.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100517272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).