2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C22H21FN4O2 — CID 71225800

IUPAC2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(F)cc3Cc3c(C)cnn3C)c2n1
InChIInChI=1S/C22H21FN4O2/c1-13-11-24-26(3)20(13)9-15-8-17(23)5-7-19(15)27-12-16(10-21(28)29)18-6-4-14(2)25-22(18)27/h4-8,11-12H,9-10H2,1-3H3,(H,28,29)
InChIKeyOILHIYUDICSITC-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.73
Rot. Bonds5

About 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225800) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225800
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(F)cc3Cc3c(C)cnn3C)c2n1
InChIInChI=1S/C22H21FN4O2/c1-13-11-24-26(3)20(13)9-15-8-17(23)5-7-19(15)27-12-16(10-21(28)29)18-6-4-14(2)25-22(18)27/h4-8,11-12H,9-10H2,1-3H3,(H,28,29)
InChIKeyOILHIYUDICSITC-UHFFFAOYSA-N
XLogP3.73
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225800) is 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc2c(CC(=O)O)cn(-c3ccc(F)cc3Cc3c(C)cnn3C)c2n1.
What is the InChIKey of 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is OILHIYUDICSITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-13-11-24-26(3)20(13)9-15-8-17(23)5-7-19(15)27-12-16(10-21(28)29)18-6-4-14(2)25-22(18)27/h4-8,11-12H,9-10H2,1-3H3,(H,28,29).
What are the key properties of 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 392.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(1,4-dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).