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

C27H29F2N3O3 — CID 123432202

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

[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-methoxymethanol (PubChem CID 123432202) has the molecular formula C27H29F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is [4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-methoxymethanol.

Molecular Properties

• Compound Name: [4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-methoxymethanol
• PubChem CID: 123432202
• Molecular Formula: C27H29F2N3O3
• Molecular Weight: 481.54 g/mol
• Exact Mass: 481.22
• IUPAC Name: [4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-methoxymethanol
• SMILES: COC(O)c1ccc(-n2cc(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc32)cc1
• InChI: InChI=1S/C27H29F2N3O3/c1-16-24(17(2)35-31-16)20-13-23-21(12-18-8-10-27(28,29)11-9-18)15-32(25(23)30-14-20)22-6-4-19(5-7-22)26(33)34-3/h4-7,13-15,18,26,33H,8-12H2,1-3H3
• InChIKey: GFSYOPLDSMDFSJ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 73.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.54
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-methoxymethanol (CID 123432202) is [4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-methoxymethanol.

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

The canonical SMILES for [4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-methoxymethanol is COC(O)c1ccc(-n2cc(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc32)cc1.

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

The InChIKey is GFSYOPLDSMDFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O3/c1-16-24(17(2)35-31-16)20-13-23-21(12-18-8-10-27(28,29)11-9-18)15-32(25(23)30-14-20)22-6-4-19(5-7-22)26(33)34-3/h4-7,13-15,18,26,33H,8-12H2,1-3H3.

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

[4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-methoxymethanol has a molecular weight of 481.54 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-methoxymethanol is sourced from PubChem (CID 123432202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).