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

C34H36ClN5O2S — CID 125077857

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

4-[3-[(4R,5R)-3-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 125077857) has the molecular formula C34H36ClN5O2S and a molecular weight of 614.22 g/mol. Its IUPAC name is 4-[3-[(4R,5R)-3-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(4R,5R)-3-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 125077857
• Molecular Formula: C34H36ClN5O2S
• Molecular Weight: 614.22 g/mol
• Exact Mass: 613.23
• IUPAC Name: 4-[3-[(4R,5R)-3-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@H](C)C3)c(Cl)c2)c(C)n1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H36ClN5O2S/c1-20-15-21(2)19-38(18-20)30-13-12-26(17-28(30)35)40-32(31(37-34(40)43)29-7-5-6-14-36-29)27-16-22(3)39(23(27)4)25-10-8-24(9-11-25)33(41)42/h5-14,16-17,20-21,31-32H,15,18-19H2,1-4H3,(H,37,43)(H,41,42)/t20-,21-,31-,32+/m0/s1
• InChIKey: FZSNRJPTUXVOEH-HBFWWTAJSA-N
• XLogP: 7.50
• TPSA: 73.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.22
LogP ≤ 5	7.50
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4R,5R)-3-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[3-[(4R,5R)-3-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 125077857) is 4-[3-[(4R,5R)-3-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

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

The canonical SMILES for 4-[3-[(4R,5R)-3-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3C[C@@H](C)C[C@H](C)C3)c(Cl)c2)c(C)n1-c1ccc(C(=O)O)cc1.

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

The InChIKey is FZSNRJPTUXVOEH-HBFWWTAJSA-N. The full InChI is InChI=1S/C34H36ClN5O2S/c1-20-15-21(2)19-38(18-20)30-13-12-26(17-28(30)35)40-32(31(37-34(40)43)29-7-5-6-14-36-29)27-16-22(3)39(23(27)4)25-10-8-24(9-11-25)33(41)42/h5-14,16-17,20-21,31-32H,15,18-19H2,1-4H3,(H,37,43)(H,41,42)/t20-,21-,31-,32+/m0/s1.

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

4-[3-[(4R,5R)-3-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 614.22 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4R,5R)-3-[3-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 125077857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).