2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid

C32H33ClFN3O4 — CID 134296853

IUPAC2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid
SMILESCc1ccnc(N2CCN(C(=O)c3cc4cc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)c1C(=O)O
InChIInChI=1S/C32H33ClFN3O4/c1-18-9-10-35-28(26(18)30(39)40)36-11-12-37(32(5,6)17-36)29(38)25-16-21-13-20(19-7-8-23(33)24(34)15-19)14-22(27(21)41-25)31(2,3)4/h7-10,13-16H,11-12,17H2,1-6H3,(H,39,40)
InChIKeyCIWBSUFPHMDRPE-UHFFFAOYSA-N
MW578.08 g/mol
LogP7.33
Rot. Bonds4

About 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid

2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid (PubChem CID 134296853) has the molecular formula C32H33ClFN3O4 and a molecular weight of 578.08 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid
PubChem CID134296853
Molecular FormulaC32H33ClFN3O4
Molecular Weight578.08 g/mol
Exact Mass577.21
IUPAC Name2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid
SMILESCc1ccnc(N2CCN(C(=O)c3cc4cc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)c1C(=O)O
InChIInChI=1S/C32H33ClFN3O4/c1-18-9-10-35-28(26(18)30(39)40)36-11-12-37(32(5,6)17-36)29(38)25-16-21-13-20(19-7-8-23(33)24(34)15-19)14-22(27(21)41-25)31(2,3)4/h7-10,13-16H,11-12,17H2,1-6H3,(H,39,40)
InChIKeyCIWBSUFPHMDRPE-UHFFFAOYSA-N
XLogP7.33
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.08
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid (CID 134296853) is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid is Cc1ccnc(N2CCN(C(=O)c3cc4cc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)c1C(=O)O.
What is the InChIKey of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid?
The InChIKey is CIWBSUFPHMDRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN3O4/c1-18-9-10-35-28(26(18)30(39)40)36-11-12-37(32(5,6)17-36)29(38)25-16-21-13-20(19-7-8-23(33)24(34)15-19)14-22(27(21)41-25)31(2,3)4/h7-10,13-16H,11-12,17H2,1-6H3,(H,39,40).
What are the key properties of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid?
2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid has a molecular weight of 578.08 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)-1-benzofuran-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 134296853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).