2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid

C24H23F2N5O3 — CID 118059479

About 2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid

2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid (PubChem CID 118059479) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 118059479
• Molecular Formula: C24H23F2N5O3
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.18
• IUPAC Name: 2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ncc(C(=O)O)cn3)cn(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C24H23F2N5O3/c1-13-20(14(2)34-30-13)16-7-19-21(27-8-16)18(22-28-9-17(10-29-22)23(32)33)12-31(19)11-15-3-5-24(25,26)6-4-15/h7-10,12,15H,3-6,11H2,1-2H3,(H,32,33)
• InChIKey: CBUMQWOYXDUJFX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 106.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	5.29
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-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid (CID 118059479) is 2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid is Cc1noc(C)c1-c1cnc2c(-c3ncc(C(=O)O)cn3)cn(CC3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid?

The InChIKey is CBUMQWOYXDUJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-13-20(14(2)34-30-13)16-7-19-21(27-8-16)18(22-28-9-17(10-29-22)23(32)33)12-31(19)11-15-3-5-24(25,26)6-4-15/h7-10,12,15H,3-6,11H2,1-2H3,(H,32,33).

What are the key properties of 2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid?

2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid has a molecular weight of 467.48 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118059479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).