5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

C49H60ClFN6O7S2 — CID 166881365

About 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 166881365) has the molecular formula C49H60ClFN6O7S2 and a molecular weight of 963.64 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• PubChem CID: 166881365
• Molecular Formula: C49H60ClFN6O7S2
• Molecular Weight: 963.64 g/mol
• Exact Mass: 962.36
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• SMILES: CC[C@@H](CCN1CCC(CO)CC1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(C(=O)O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1S(C)(=O)=O
• InChI: InChI=1S/C49H60ClFN6O7S2/c1-6-39(19-22-54-20-17-34(31-58)18-21-54)52-44-16-15-43(30-45(44)65(5,61)62)66(63,64)53-40-11-13-41(14-12-40)55-23-25-56(26-24-55)42-28-36(27-38(51)29-42)47-46(49(59)60)33(4)57(32(2)3)48(47)35-7-9-37(50)10-8-35/h7-16,27-30,32,34,39,52-53,58H,6,17-26,31H2,1-5H3,(H,59,60)/t39-/m0/s1
• InChIKey: AMSOCIHRIZJBGZ-KDXMTYKHSA-N
• XLogP: 9.02
• TPSA: 164.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.64
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (CID 166881365) is 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is CC[C@@H](CCN1CCC(CO)CC1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(C(=O)O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1S(C)(=O)=O.

What is the InChIKey of 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The InChIKey is AMSOCIHRIZJBGZ-KDXMTYKHSA-N. The full InChI is InChI=1S/C49H60ClFN6O7S2/c1-6-39(19-22-54-20-17-34(31-58)18-21-54)52-44-16-15-43(30-45(44)65(5,61)62)66(63,64)53-40-11-13-41(14-12-40)55-23-25-56(26-24-55)42-28-36(27-38(51)29-42)47-46(49(59)60)33(4)57(32(2)3)48(47)35-7-9-37(50)10-8-35/h7-16,27-30,32,34,39,52-53,58H,6,17-26,31H2,1-5H3,(H,59,60)/t39-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 963.64 g/mol, XLogP of 9.02, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(3S)-1-[4-(hydroxymethyl)piperidin-1-yl]pentan-3-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 166881365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).