4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

C31H30ClN5O2S — CID 100520353

About 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 100520353) has the molecular formula C31H30ClN5O2S and a molecular weight of 572.13 g/mol. Its IUPAC name is 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 100520353
• Molecular Formula: C31H30ClN5O2S
• Molecular Weight: 572.13 g/mol
• Exact Mass: 571.18
• IUPAC Name: 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3-c3ccc(C(=O)O)cc3)cc2Cl)CC1
• InChI: InChI=1S/C31H30ClN5O2S/c1-20-13-17-35(18-14-20)26-12-11-23(19-24(26)32)37-29(28(34-31(37)40)25-5-2-3-15-33-25)27-6-4-16-36(27)22-9-7-21(8-10-22)30(38)39/h2-12,15-16,19-20,28-29H,13-14,17-18H2,1H3,(H,34,40)(H,38,39)/t28-,29+/m0/s1
• InChIKey: DMGAWPWOABSXMA-URLMMPGGSA-N
• XLogP: 6.64
• TPSA: 73.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.13
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 100520353) is 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3-c3ccc(C(=O)O)cc3)cc2Cl)CC1.

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

The InChIKey is DMGAWPWOABSXMA-URLMMPGGSA-N. The full InChI is InChI=1S/C31H30ClN5O2S/c1-20-13-17-35(18-14-20)26-12-11-23(19-24(26)32)37-29(28(34-31(37)40)25-5-2-3-15-33-25)27-6-4-16-36(27)22-9-7-21(8-10-22)30(38)39/h2-12,15-16,19-20,28-29H,13-14,17-18H2,1H3,(H,34,40)(H,38,39)/t28-,29+/m0/s1.

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

4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 572.13 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4S,5R)-3-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100520353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).