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

C54H53F4N6NaO6 — CID 158542745

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

sodium;2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate;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 158542745) has the molecular formula C54H53F4N6NaO6 and a molecular weight of 981.04 g/mol. Its IUPAC name is sodium;2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate;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: sodium;2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate;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: 158542745
• Molecular Formula: C54H53F4N6NaO6
• Molecular Weight: 981.04 g/mol
• Exact Mass: 980.39
• IUPAC Name: sodium;2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate;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.Cc1noc(C)c1-c1cnc2c(-c3ccc(CC(=O)[O-])cc3)cn(CC3CCC(F)(F)CC3)c2c1.[Na+]
• InChI: InChI=1S/2C27H27F2N3O3.Na/c2*1-16-25(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;/h2*3-6,12-13,15,19H,7-11,14H2,1-2H3,(H,33,34);/q;;+1/p-1
• InChIKey: HCRRSGZUXKZBIU-UHFFFAOYSA-M
• XLogP: 8.52
• TPSA: 165.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.04
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate;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 sodium;2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate;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 158542745) is sodium;2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate;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 sodium;2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate;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 sodium;2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate;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.Cc1noc(C)c1-c1cnc2c(-c3ccc(CC(=O)[O-])cc3)cn(CC3CCC(F)(F)CC3)c2c1.[Na+].

What is the InChIKey of sodium;2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate;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 HCRRSGZUXKZBIU-UHFFFAOYSA-M. The full InChI is InChI=1S/2C27H27F2N3O3.Na/c2*1-16-25(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;/h2*3-6,12-13,15,19H,7-11,14H2,1-2H3,(H,33,34);/q;;+1/p-1.

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

sodium;2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate;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 981.04 g/mol, XLogP of 8.52, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetate;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 158542745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).