2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid

C23H24FN3O3S — CID 148864493

IUPAC2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid
SMILESCc1cc(C(=O)Cc2ccc(C(=O)O)c(F)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C23H24FN3O3S/c1-15-9-20(21(28)11-16-5-6-18(22(29)30)19(24)10-16)27(12-15)13-17-14-31-23(25-17)26-7-3-2-4-8-26/h5-6,9-10,12,14H,2-4,7-8,11,13H2,1H3,(H,29,30)
InChIKeyOZYMRJXGNOVXPM-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.55
Rot. Bonds7

About 2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid

2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 148864493) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid
PubChem CID148864493
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid
SMILESCc1cc(C(=O)Cc2ccc(C(=O)O)c(F)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C23H24FN3O3S/c1-15-9-20(21(28)11-16-5-6-18(22(29)30)19(24)10-16)27(12-15)13-17-14-31-23(25-17)26-7-3-2-4-8-26/h5-6,9-10,12,14H,2-4,7-8,11,13H2,1H3,(H,29,30)
InChIKeyOZYMRJXGNOVXPM-UHFFFAOYSA-N
XLogP4.55
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid (CID 148864493) is 2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid is Cc1cc(C(=O)Cc2ccc(C(=O)O)c(F)c2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid?
The InChIKey is OZYMRJXGNOVXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-15-9-20(21(28)11-16-5-6-18(22(29)30)19(24)10-16)27(12-15)13-17-14-31-23(25-17)26-7-3-2-4-8-26/h5-6,9-10,12,14H,2-4,7-8,11,13H2,1H3,(H,29,30).
What are the key properties of 2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid?
2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid has a molecular weight of 441.53 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrol-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 148864493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).