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

C27H18F3N5O4 — CID 155195100

About 4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyrrolo[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)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (PubChem CID 155195100) has the molecular formula C27H18F3N5O4 and a molecular weight of 533.47 g/mol. Its IUPAC name is 4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyrrolo[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)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
• PubChem CID: 155195100
• Molecular Formula: C27H18F3N5O4
• Molecular Weight: 533.47 g/mol
• Exact Mass: 533.13
• IUPAC Name: 4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyrrolo[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)c(C)n2-c1ncccc1C#N
• InChI: InChI=1S/C27H18F3N5O4/c1-13-22(15(3)39-34-13)18-9-20-23(19-7-6-16(26(36)37)10-21(19)38-27(28,29)30)14(2)35(25(20)33-12-18)24-17(11-31)5-4-8-32-24/h4-10,12H,1-3H3,(H,36,37)
• InChIKey: DMJTVZDBHOKBPU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 127.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	6.14
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)-2-methylpyrrolo[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)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (CID 155195100) is 4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyrrolo[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)-2-methylpyrrolo[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)-2-methylpyrrolo[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)c(C)n2-c1ncccc1C#N.

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

The InChIKey is DMJTVZDBHOKBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N5O4/c1-13-22(15(3)39-34-13)18-9-20-23(19-7-6-16(26(36)37)10-21(19)38-27(28,29)30)14(2)35(25(20)33-12-18)24-17(11-31)5-4-8-32-24/h4-10,12H,1-3H3,(H,36,37).

What are the key properties of 4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpyrrolo[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)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 533.47 g/mol, XLogP of 6.14, 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)-2-methylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 155195100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).