methyl 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate

C27H23F3N4O4 — CID 155195099

About methyl 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate

methyl 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate (PubChem CID 155195099) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is methyl 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
• PubChem CID: 155195099
• Molecular Formula: C27H23F3N4O4
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.17
• IUPAC Name: methyl 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
• SMILES: COC(=O)c1ccc(-c2cn(CC3(C#N)CCC3)c3ncc(-c4c(C)noc4C)cc23)c(OC(F)(F)F)c1
• InChI: InChI=1S/C27H23F3N4O4/c1-15-23(16(2)38-33-15)18-9-20-21(12-34(24(20)32-11-18)14-26(13-31)7-4-8-26)19-6-5-17(25(35)36-3)10-22(19)37-27(28,29)30/h5-6,9-12H,4,7-8,14H2,1-3H3
• InChIKey: KPANEXVVAYNQMW-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 103.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate (CID 155195099) is methyl 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate.

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

The canonical SMILES for methyl 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate is COC(=O)c1ccc(-c2cn(CC3(C#N)CCC3)c3ncc(-c4c(C)noc4C)cc23)c(OC(F)(F)F)c1.

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

The InChIKey is KPANEXVVAYNQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c1-15-23(16(2)38-33-15)18-9-20-21(12-34(24(20)32-11-18)14-26(13-31)7-4-8-26)19-6-5-17(25(35)36-3)10-22(19)37-27(28,29)30/h5-6,9-12H,4,7-8,14H2,1-3H3.

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

methyl 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate has a molecular weight of 524.50 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 155195099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).