5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid

C52H57ClFN5O5S2 — CID 130438773

About 5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid (PubChem CID 130438773) has the molecular formula C52H57ClFN5O5S2 and a molecular weight of 950.64 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid
• PubChem CID: 130438773
• Molecular Formula: C52H57ClFN5O5S2
• Molecular Weight: 950.64 g/mol
• Exact Mass: 949.35
• IUPAC Name: 5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid
• SMILES: Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4ccc(F)c(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1C[C@H](CCN1CCC(O)CC1)CSc1ccccc1
• InChI: InChI=1S/C52H57ClFN5O5S2/c1-35-31-46(19-11-39(35)32-37(34-65-45-7-5-4-6-8-45)21-24-57-25-22-44(60)23-26-57)66(63,64)55-41-14-16-42(17-15-41)58-27-29-59(30-28-58)43-18-20-48(54)47(33-43)50-49(52(61)62)36(2)56(3)51(50)38-9-12-40(53)13-10-38/h4-20,31,33,37,44,55,60H,21-30,32,34H2,1-3H3,(H,61,62)/t37-/m0/s1
• InChIKey: QPNNXNNXGLNQPG-QNGWXLTQSA-N
• XLogP: 10.39
• TPSA: 118.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.64
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid (CID 130438773) is 5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid is Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4ccc(F)c(-c5c(C(=O)O)c(C)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1C[C@H](CCN1CCC(O)CC1)CSc1ccccc1.

What is the InChIKey of 5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

The InChIKey is QPNNXNNXGLNQPG-QNGWXLTQSA-N. The full InChI is InChI=1S/C52H57ClFN5O5S2/c1-35-31-46(19-11-39(35)32-37(34-65-45-7-5-4-6-8-45)21-24-57-25-22-44(60)23-26-57)66(63,64)55-41-14-16-42(17-15-41)58-27-29-59(30-28-58)43-18-20-48(54)47(33-43)50-49(52(61)62)36(2)56(3)51(50)38-9-12-40(53)13-10-38/h4-20,31,33,37,44,55,60H,21-30,32,34H2,1-3H3,(H,61,62)/t37-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid has a molecular weight of 950.64 g/mol, XLogP of 10.39, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[2-fluoro-5-[4-[4-[[4-[(2R)-4-(4-hydroxypiperidin-1-yl)-2-(phenylsulfanylmethyl)butyl]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 130438773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).