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

C26H16F3N5O4 — CID 161252516

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

4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (PubChem CID 161252516) has the molecular formula C26H16F3N5O4 and a molecular weight of 519.44 g/mol. Its IUPAC name is 4-[1-(3-cyano-2-pyridinyl)-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-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
• PubChem CID: 161252516
• Molecular Formula: C26H16F3N5O4
• Molecular Weight: 519.44 g/mol
• Exact Mass: 519.12
• IUPAC Name: 4-[1-(3-cyano-2-pyridinyl)-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)cn2-c1ncccc1C#N
• InChI: InChI=1S/C26H16F3N5O4/c1-13-22(14(2)38-33-13)17-8-19-20(18-6-5-15(25(35)36)9-21(18)37-26(27,28)29)12-34(24(19)32-11-17)23-16(10-30)4-3-7-31-23/h3-9,11-12H,1-2H3,(H,35,36)
• InChIKey: VBLMDWKQEWBDFC-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 127.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-cyano-2-pyridinyl)-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-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (CID 161252516) is 4-[1-(3-cyano-2-pyridinyl)-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-(3-cyano-2-pyridinyl)-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-(3-cyano-2-pyridinyl)-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)cn2-c1ncccc1C#N.

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

The InChIKey is VBLMDWKQEWBDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N5O4/c1-13-22(14(2)38-33-13)17-8-19-20(18-6-5-15(25(35)36)9-21(18)37-26(27,28)29)12-34(24(19)32-11-17)23-16(10-30)4-3-7-31-23/h3-9,11-12H,1-2H3,(H,35,36).

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

4-[1-(3-cyano-2-pyridinyl)-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 519.44 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3-cyano-2-pyridinyl)-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 161252516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).