2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid

C25H28FN5O3 — CID 130278044

About 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid

2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 130278044) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 130278044
• Molecular Formula: C25H28FN5O3
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.22
• IUPAC Name: 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(=O)O)c3)cn(CC3CCC(C)(F)CC3)c2c1
• InChI: InChI=1S/C25H28FN5O3/c1-15-23(16(2)34-29-15)18-8-21-24(27-9-18)20(19-10-28-31(12-19)14-22(32)33)13-30(21)11-17-4-6-25(3,26)7-5-17/h8-10,12-13,17H,4-7,11,14H2,1-3H3,(H,32,33)
• InChIKey: WYWRKBCVWWGFHO-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 98.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid (CID 130278044) is 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid is Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(=O)O)c3)cn(CC3CCC(C)(F)CC3)c2c1.

What is the InChIKey of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid?

The InChIKey is WYWRKBCVWWGFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-15-23(16(2)34-29-15)18-8-21-24(27-9-18)20(19-10-28-31(12-19)14-22(32)33)13-30(21)11-17-4-6-25(3,26)7-5-17/h8-10,12-13,17H,4-7,11,14H2,1-3H3,(H,32,33).

What are the key properties of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid?

2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 465.53 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 130278044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).