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

C27H26F2N3NaO3 — CID 90425656

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

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 (PubChem CID 90425656) has the molecular formula C27H26F2N3NaO3 and a molecular weight of 501.51 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.

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
• PubChem CID: 90425656
• Molecular Formula: C27H26F2N3NaO3
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.18
• 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
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(CC(=O)[O-])cc3)cn(CC3CCC(F)(F)CC3)c2c1.[Na+]
• InChI: InChI=1S/C27H27F2N3O3.Na/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);/q;+1/p-1
• InChIKey: AARKZWFYPTYGRE-UHFFFAOYSA-M
• XLogP: 2.10
• TPSA: 83.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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?

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 (CID 90425656) 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.

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?

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 is 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?

The InChIKey is AARKZWFYPTYGRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27F2N3O3.Na/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);/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?

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 has a molecular weight of 501.51 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 90425656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).