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

C26H21F3N4O4 — CID 155194761

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

4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (PubChem CID 155194761) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
• PubChem CID: 155194761
• Molecular Formula: C26H21F3N4O4
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.15
• IUPAC Name: 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2CC1(C#N)CCC1
• InChI: InChI=1S/C26H21F3N4O4/c1-14-22(15(2)37-32-14)17-8-19-20(11-33(23(19)31-10-17)13-25(12-30)6-3-7-25)18-5-4-16(24(34)35)9-21(18)36-26(27,28)29/h4-5,8-11H,3,6-7,13H2,1-2H3,(H,34,35)
• InChIKey: PJUNRTXJSZARCW-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 114.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (CID 155194761) is 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid.

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

The canonical SMILES for 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2CC1(C#N)CCC1.

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

The InChIKey is PJUNRTXJSZARCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4/c1-14-22(15(2)37-32-14)17-8-19-20(11-33(23(19)31-10-17)13-25(12-30)6-3-7-25)18-5-4-16(24(34)35)9-21(18)36-26(27,28)29/h4-5,8-11H,3,6-7,13H2,1-2H3,(H,34,35).

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

4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 510.47 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1-cyanocyclobutyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 155194761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).