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

C32H34F2N4O2 — CID 138494079

IUPAC4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
SMILESCNc1ccc(N2CCN(c3cc(F)cc(-c4c(C(=O)O)c(C)n(C(C)C)c4-c4ccc(F)cc4)c3)CC2)cc1
InChIInChI=1S/C32H34F2N4O2/c1-20(2)38-21(3)29(32(39)40)30(31(38)22-5-7-24(33)8-6-22)23-17-25(34)19-28(18-23)37-15-13-36(14-16-37)27-11-9-26(35-4)10-12-27/h5-12,17-20,35H,13-16H2,1-4H3,(H,39,40)
InChIKeyJOPQFUGWPQHOSL-UHFFFAOYSA-N
MW544.65 g/mol
LogP7.06
Rot. Bonds7

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

4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 138494079) has the molecular formula C32H34F2N4O2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID138494079
Molecular FormulaC32H34F2N4O2
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
SMILESCNc1ccc(N2CCN(c3cc(F)cc(-c4c(C(=O)O)c(C)n(C(C)C)c4-c4ccc(F)cc4)c3)CC2)cc1
InChIInChI=1S/C32H34F2N4O2/c1-20(2)38-21(3)29(32(39)40)30(31(38)22-5-7-24(33)8-6-22)23-17-25(34)19-28(18-23)37-15-13-36(14-16-37)27-11-9-26(35-4)10-12-27/h5-12,17-20,35H,13-16H2,1-4H3,(H,39,40)
InChIKeyJOPQFUGWPQHOSL-UHFFFAOYSA-N
XLogP7.06
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (CID 138494079) is 4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is CNc1ccc(N2CCN(c3cc(F)cc(-c4c(C(=O)O)c(C)n(C(C)C)c4-c4ccc(F)cc4)c3)CC2)cc1.
What is the InChIKey of 4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is JOPQFUGWPQHOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O2/c1-20(2)38-21(3)29(32(39)40)30(31(38)22-5-7-24(33)8-6-22)23-17-25(34)19-28(18-23)37-15-13-36(14-16-37)27-11-9-26(35-4)10-12-27/h5-12,17-20,35H,13-16H2,1-4H3,(H,39,40).
What are the key properties of 4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 544.65 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[4-[4-(methylamino)phenyl]piperazin-1-yl]phenyl]-5-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 138494079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).