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

C27H27F2N3O3 — CID 90425657

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

2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid (PubChem CID 90425657) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid
• PubChem CID: 90425657
• Molecular Formula: C27H27F2N3O3
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.20
• IUPAC Name: 2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(CC(=O)O)cc3)cn(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C27H27F2N3O3/c1-16-25(17(2)35-31-16)21-12-23-26(30-13-21)22(20-5-3-18(4-6-20)11-24(33)34)15-32(23)14-19-7-9-27(28,29)10-8-19/h3-6,12-13,15,19H,7-11,14H2,1-2H3,(H,33,34)
• InChIKey: DMUAWUWFJFKPQW-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 81.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid (CID 90425657) is 2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(CC(=O)O)cc3)cn(CC3CCC(F)(F)CC3)c2c1.

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

The InChIKey is DMUAWUWFJFKPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c1-16-25(17(2)35-31-16)21-12-23-26(30-13-21)22(20-5-3-18(4-6-20)11-24(33)34)15-32(23)14-19-7-9-27(28,29)10-8-19/h3-6,12-13,15,19H,7-11,14H2,1-2H3,(H,33,34).

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

2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid has a molecular weight of 479.53 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 90425657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).