5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

C46H44F5N5O4S3 — CID 135266447

IUPAC5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(-c2cc(F)cc(N3CCN(c4ccc(NSc5ccc(NCCSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(F)cc2)n1C(C)C
InChIInChI=1S/C46H44F5N5O4S3/c1-29(2)56-30(3)42(45(57)58)43(44(56)31-9-11-33(47)12-10-31)32-25-34(48)27-37(26-32)55-22-20-54(21-23-55)36-15-13-35(14-16-36)53-62-39-17-18-40(41(28-39)63(59,60)46(49,50)51)52-19-24-61-38-7-5-4-6-8-38/h4-18,25-29,52-53H,19-24H2,1-3H3,(H,57,58)
InChIKeyNKVDJDLWKWRDDV-UHFFFAOYSA-N
MW922.08 g/mol
LogP11.63
Rot. Bonds15

About 5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 135266447) has the molecular formula C46H44F5N5O4S3 and a molecular weight of 922.08 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID135266447
Molecular FormulaC46H44F5N5O4S3
Molecular Weight922.08 g/mol
Exact Mass921.25
IUPAC Name5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(-c2cc(F)cc(N3CCN(c4ccc(NSc5ccc(NCCSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(F)cc2)n1C(C)C
InChIInChI=1S/C46H44F5N5O4S3/c1-29(2)56-30(3)42(45(57)58)43(44(56)31-9-11-33(47)12-10-31)32-25-34(48)27-37(26-32)55-22-20-54(21-23-55)36-15-13-35(14-16-36)53-62-39-17-18-40(41(28-39)63(59,60)46(49,50)51)52-19-24-61-38-7-5-4-6-8-38/h4-18,25-29,52-53H,19-24H2,1-3H3,(H,57,58)
InChIKeyNKVDJDLWKWRDDV-UHFFFAOYSA-N
XLogP11.63
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.08
LogP ≤ 511.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (CID 135266447) is 5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2cc(F)cc(N3CCN(c4ccc(NSc5ccc(NCCSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(F)cc2)n1C(C)C.
What is the InChIKey of 5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is NKVDJDLWKWRDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F5N5O4S3/c1-29(2)56-30(3)42(45(57)58)43(44(56)31-9-11-33(47)12-10-31)32-25-34(48)27-37(26-32)55-22-20-54(21-23-55)36-15-13-35(14-16-36)53-62-39-17-18-40(41(28-39)63(59,60)46(49,50)51)52-19-24-61-38-7-5-4-6-8-38/h4-18,25-29,52-53H,19-24H2,1-3H3,(H,57,58).
What are the key properties of 5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 922.08 g/mol, XLogP of 11.63, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 135266447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).