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

C30H29ClFN5S — CID 100520028

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

(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100520028) has the molecular formula C30H29ClFN5S and a molecular weight of 546.12 g/mol. Its IUPAC name is (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100520028
• Molecular Formula: C30H29ClFN5S
• Molecular Weight: 546.12 g/mol
• Exact Mass: 545.18
• IUPAC Name: (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3-c3cccc(F)c3)cc2Cl)CC1
• InChI: InChI=1S/C30H29ClFN5S/c1-20-12-16-35(17-13-20)26-11-10-23(19-24(26)31)37-29(28(34-30(37)38)25-8-2-3-14-33-25)27-9-5-15-36(27)22-7-4-6-21(32)18-22/h2-11,14-15,18-20,28-29H,12-13,16-17H2,1H3,(H,34,38)/t28-,29+/m1/s1
• InChIKey: OFRNPDLNZGIKHV-WDYNHAJCSA-N
• XLogP: 7.08
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.12
LogP ≤ 5	7.08
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)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100520028) is (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@@H]3c3cccn3-c3cccc(F)c3)cc2Cl)CC1.

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

The InChIKey is OFRNPDLNZGIKHV-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H29ClFN5S/c1-20-12-16-35(17-13-20)26-11-10-23(19-24(26)31)37-29(28(34-30(37)38)25-8-2-3-14-33-25)27-9-5-15-36(27)22-7-4-6-21(32)18-22/h2-11,14-15,18-20,28-29H,12-13,16-17H2,1H3,(H,34,38)/t28-,29+/m1/s1.

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

(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 546.12 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100520028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).