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

C31H31ClFN5S — CID 125077866

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

(4S,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125077866) has the molecular formula C31H31ClFN5S and a molecular weight of 560.14 g/mol. Its IUPAC name is (4S,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125077866
• Molecular Formula: C31H31ClFN5S
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.20
• IUPAC Name: (4S,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3-c3cccc(F)c3)cc2Cl)C1
• InChI: InChI=1S/C31H31ClFN5S/c1-20-15-21(2)19-36(18-20)27-12-11-24(17-25(27)32)38-30(29(35-31(38)39)26-9-3-4-13-34-26)28-10-6-14-37(28)23-8-5-7-22(33)16-23/h3-14,16-17,20-21,29-30H,15,18-19H2,1-2H3,(H,35,39)/t20-,21+,29-,30-/m1/s1
• InChIKey: GALDQIQOMPLCPF-GVXWNRQESA-N
• XLogP: 7.32
• 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	560.14
LogP ≤ 5	7.32
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,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125077866) is (4S,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is C[C@@H]1C[C@H](C)CN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3-c3cccc(F)c3)cc2Cl)C1.

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

The InChIKey is GALDQIQOMPLCPF-GVXWNRQESA-N. The full InChI is InChI=1S/C31H31ClFN5S/c1-20-15-21(2)19-36(18-20)27-12-11-24(17-25(27)32)38-30(29(35-31(38)39)26-9-3-4-13-34-26)28-10-6-14-37(28)23-8-5-7-22(33)16-23/h3-14,16-17,20-21,29-30H,15,18-19H2,1-2H3,(H,35,39)/t20-,21+,29-,30-/m1/s1.

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

(4S,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 560.14 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-[3-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125077866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).