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

C22H20FN3O3 — CID 71225937

IUPAC2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(F)cc3Cc3c(C)noc3C)c2n1
InChIInChI=1S/C22H20FN3O3/c1-12-4-6-18-16(10-21(27)28)11-26(22(18)24-12)20-7-5-17(23)8-15(20)9-19-13(2)25-29-14(19)3/h4-8,11H,9-10H2,1-3H3,(H,27,28)
InChIKeyHVSDALILRLCKRH-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.30
Rot. Bonds5

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

2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225937) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225937
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(F)cc3Cc3c(C)noc3C)c2n1
InChIInChI=1S/C22H20FN3O3/c1-12-4-6-18-16(10-21(27)28)11-26(22(18)24-12)20-7-5-17(23)8-15(20)9-19-13(2)25-29-14(19)3/h4-8,11H,9-10H2,1-3H3,(H,27,28)
InChIKeyHVSDALILRLCKRH-UHFFFAOYSA-N
XLogP4.30
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225937) is 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc2c(CC(=O)O)cn(-c3ccc(F)cc3Cc3c(C)noc3C)c2n1.
What is the InChIKey of 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is HVSDALILRLCKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-12-4-6-18-16(10-21(27)28)11-26(22(18)24-12)20-7-5-17(23)8-15(20)9-19-13(2)25-29-14(19)3/h4-8,11H,9-10H2,1-3H3,(H,27,28).
What are the key properties of 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 393.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).