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

C23H20F3N3O3 — CID 71225486

IUPAC2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
SMILESCc1ccc2c(n1)c(-c1ccc(C(F)(F)F)cc1Cc1c(C)noc1C)cn2CC(=O)O
InChIInChI=1S/C23H20F3N3O3/c1-12-4-7-20-22(27-12)19(10-29(20)11-21(30)31)17-6-5-16(23(24,25)26)8-15(17)9-18-13(2)28-32-14(18)3/h4-8,10H,9,11H2,1-3H3,(H,30,31)
InChIKeyOQAZIFHJKWOHPD-UHFFFAOYSA-N
MW443.43 g/mol
LogP5.31
Rot. Bonds5

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

2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid (PubChem CID 71225486) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
PubChem CID71225486
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
SMILESCc1ccc2c(n1)c(-c1ccc(C(F)(F)F)cc1Cc1c(C)noc1C)cn2CC(=O)O
InChIInChI=1S/C23H20F3N3O3/c1-12-4-7-20-22(27-12)19(10-29(20)11-21(30)31)17-6-5-16(23(24,25)26)8-15(17)9-18-13(2)28-32-14(18)3/h4-8,10H,9,11H2,1-3H3,(H,30,31)
InChIKeyOQAZIFHJKWOHPD-UHFFFAOYSA-N
XLogP5.31
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid (CID 71225486) is 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid is Cc1ccc2c(n1)c(-c1ccc(C(F)(F)F)cc1Cc1c(C)noc1C)cn2CC(=O)O.
What is the InChIKey of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid?
The InChIKey is OQAZIFHJKWOHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-12-4-7-20-22(27-12)19(10-29(20)11-21(30)31)17-6-5-16(23(24,25)26)8-15(17)9-18-13(2)28-32-14(18)3/h4-8,10H,9,11H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid?
2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid has a molecular weight of 443.43 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-5-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 71225486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).