2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C24H21F2N3O3S — CID 86766375

IUPAC2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3sc4ccc(F)cc4c3C)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C24H21F2N3O3S/c1-12-18-8-16(25)5-7-21(18)33-23(12)24(32)27-17-6-4-15(20(26)9-17)11-29-14(3)19(10-22(30)31)13(2)28-29/h4-9H,10-11H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyKGHOZVCDQJPJCV-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.23
Rot. Bonds6

About 2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 86766375) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID86766375
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Name2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3sc4ccc(F)cc4c3C)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C24H21F2N3O3S/c1-12-18-8-16(25)5-7-21(18)33-23(12)24(32)27-17-6-4-15(20(26)9-17)11-29-14(3)19(10-22(30)31)13(2)28-29/h4-9H,10-11H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyKGHOZVCDQJPJCV-UHFFFAOYSA-N
XLogP5.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 86766375) is 2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3sc4ccc(F)cc4c3C)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is KGHOZVCDQJPJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c1-12-18-8-16(25)5-7-21(18)33-23(12)24(32)27-17-6-4-15(20(26)9-17)11-29-14(3)19(10-22(30)31)13(2)28-29/h4-9H,10-11H2,1-3H3,(H,27,32)(H,30,31).
What are the key properties of 2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 469.51 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-fluoro-4-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).