2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid

C24H21N5O3 — CID 90426398

IUPAC2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(C(C(=O)O)c3ccccc3)c2c1
InChIInChI=1S/C24H21N5O3/c1-14-21(15(2)32-27-14)17-9-20-22(25-10-17)19(18-11-26-28(3)12-18)13-29(20)23(24(30)31)16-7-5-4-6-8-16/h4-13,23H,1-3H3,(H,30,31)
InChIKeyGLGPRKQLDPCZOJ-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.38
Rot. Bonds5

About 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid

2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid (PubChem CID 90426398) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid
PubChem CID90426398
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(C(C(=O)O)c3ccccc3)c2c1
InChIInChI=1S/C24H21N5O3/c1-14-21(15(2)32-27-14)17-9-20-22(25-10-17)19(18-11-26-28(3)12-18)13-29(20)23(24(30)31)16-7-5-4-6-8-16/h4-13,23H,1-3H3,(H,30,31)
InChIKeyGLGPRKQLDPCZOJ-UHFFFAOYSA-N
XLogP4.38
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid (CID 90426398) is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid is Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn(C(C(=O)O)c3ccccc3)c2c1.
What is the InChIKey of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid?
The InChIKey is GLGPRKQLDPCZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-14-21(15(2)32-27-14)17-9-20-22(25-10-17)19(18-11-26-28(3)12-18)13-29(20)23(24(30)31)16-7-5-4-6-8-16/h4-13,23H,1-3H3,(H,30,31).
What are the key properties of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid?
2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid has a molecular weight of 427.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 90426398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).