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

C24H22FN3O3 — CID 71225451

IUPAC2-[1-[2-[(5-cyclopropyl-3-methyl-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)noc3C3CC3)c2n1
InChIInChI=1S/C24H22FN3O3/c1-13-3-7-19-17(11-22(29)30)12-28(24(19)26-13)21-8-6-18(25)9-16(21)10-20-14(2)27-31-23(20)15-4-5-15/h3,6-9,12,15H,4-5,10-11H2,1-2H3,(H,29,30)
InChIKeyCAHPLJUPJCDVBF-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.86
Rot. Bonds6

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

2-[1-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225451) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[1-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225451
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name2-[1-[2-[(5-cyclopropyl-3-methyl-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)noc3C3CC3)c2n1
InChIInChI=1S/C24H22FN3O3/c1-13-3-7-19-17(11-22(29)30)12-28(24(19)26-13)21-8-6-18(25)9-16(21)10-20-14(2)27-31-23(20)15-4-5-15/h3,6-9,12,15H,4-5,10-11H2,1-2H3,(H,29,30)
InChIKeyCAHPLJUPJCDVBF-UHFFFAOYSA-N
XLogP4.86
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(5-cyclopropyl-3-methyl-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-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225451) is 2-[1-[2-[(5-cyclopropyl-3-methyl-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-[(5-cyclopropyl-3-methyl-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-[(5-cyclopropyl-3-methyl-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)noc3C3CC3)c2n1.
What is the InChIKey of 2-[1-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is CAHPLJUPJCDVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-13-3-7-19-17(11-22(29)30)12-28(24(19)26-13)21-8-6-18(25)9-16(21)10-20-14(2)27-31-23(20)15-4-5-15/h3,6-9,12,15H,4-5,10-11H2,1-2H3,(H,29,30).
What are the key properties of 2-[1-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 419.46 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).