4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid

C28H23ClF2N6O4 — CID 157445356

About 4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid

4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid (PubChem CID 157445356) has the molecular formula C28H23ClF2N6O4 and a molecular weight of 580.98 g/mol. Its IUPAC name is 4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid
• PubChem CID: 157445356
• Molecular Formula: C28H23ClF2N6O4
• Molecular Weight: 580.98 g/mol
• Exact Mass: 580.14
• IUPAC Name: 4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(c1)c(-c1c(Cl)cc(C(=O)O)cc1OCC(F)F)cn2-c1cnc(N2CCC2)nc1
• InChI: InChI=1S/C28H23ClF2N6O4/c1-14-24(15(2)41-35-14)17-6-19-20(25-21(29)7-16(27(38)39)8-22(25)40-13-23(30)31)12-37(26(19)32-9-17)18-10-33-28(34-11-18)36-4-3-5-36/h6-12,23H,3-5,13H2,1-2H3,(H,38,39)
• InChIKey: BSDPZTCWFMMHTB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 119.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.98
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid?

The IUPAC name of 4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid (CID 157445356) is 4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid.

What is the SMILES notation for 4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid?

The canonical SMILES for 4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1c(Cl)cc(C(=O)O)cc1OCC(F)F)cn2-c1cnc(N2CCC2)nc1.

What is the InChIKey of 4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid?

The InChIKey is BSDPZTCWFMMHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N6O4/c1-14-24(15(2)41-35-14)17-6-19-20(25-21(29)7-16(27(38)39)8-22(25)40-13-23(30)31)12-37(26(19)32-9-17)18-10-33-28(34-11-18)36-4-3-5-36/h6-12,23H,3-5,13H2,1-2H3,(H,38,39).

What are the key properties of 4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid?

4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid has a molecular weight of 580.98 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid is sourced from PubChem (CID 157445356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).