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

C28H23N5O4 — CID 161499794

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

4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yloxybenzoic acid (PubChem CID 161499794) has the molecular formula C28H23N5O4 and a molecular weight of 493.52 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-propan-2-yloxybenzoic 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-propan-2-yloxybenzoic acid
• PubChem CID: 161499794
• Molecular Formula: C28H23N5O4
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.18
• 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-propan-2-yloxybenzoic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(C)C)cn2-c1ncccc1C#N
• InChI: InChI=1S/C28H23N5O4/c1-15(2)36-24-11-18(28(34)35)7-8-21(24)23-14-33(26-19(12-29)6-5-9-30-26)27-22(23)10-20(13-31-27)25-16(3)32-37-17(25)4/h5-11,13-15H,1-4H3,(H,34,35)
• InChIKey: WGRNJLITBRWPMY-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 127.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	5.72
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-propan-2-yloxybenzoic 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-propan-2-yloxybenzoic acid (CID 161499794) is 4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yloxybenzoic 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-propan-2-yloxybenzoic 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-propan-2-yloxybenzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(C)C)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-propan-2-yloxybenzoic acid?

The InChIKey is WGRNJLITBRWPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O4/c1-15(2)36-24-11-18(28(34)35)7-8-21(24)23-14-33(26-19(12-29)6-5-9-30-26)27-22(23)10-20(13-31-27)25-16(3)32-37-17(25)4/h5-11,13-15H,1-4H3,(H,34,35).

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-propan-2-yloxybenzoic acid?

4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yloxybenzoic acid has a molecular weight of 493.52 g/mol, XLogP of 5.72, 6 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-propan-2-yloxybenzoic acid is sourced from PubChem (CID 161499794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).