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

C25H23F2N3O5 — CID 157320861

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

3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 157320861) has the molecular formula C25H23F2N3O5 and a molecular weight of 483.47 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
• PubChem CID: 157320861
• Molecular Formula: C25H23F2N3O5
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.16
• IUPAC Name: 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OCC(F)F)cn2[C@H]1CCOC1
• InChI: InChI=1S/C25H23F2N3O5/c1-13-23(14(2)35-29-13)16-7-19-20(10-30(24(19)28-9-16)17-5-6-33-11-17)18-4-3-15(25(31)32)8-21(18)34-12-22(26)27/h3-4,7-10,17,22H,5-6,11-12H2,1-2H3,(H,31,32)/t17-/m0/s1
• InChIKey: BEDJZMOXERNUEC-KRWDZBQOSA-N
• XLogP: 5.28
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 157320861) is 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

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

The canonical SMILES for 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OCC(F)F)cn2[C@H]1CCOC1.

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

The InChIKey is BEDJZMOXERNUEC-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23F2N3O5/c1-13-23(14(2)35-29-13)16-7-19-20(10-30(24(19)28-9-16)17-5-6-33-11-17)18-4-3-15(25(31)32)8-21(18)34-12-22(26)27/h3-4,7-10,17,22H,5-6,11-12H2,1-2H3,(H,31,32)/t17-/m0/s1.

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

3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 483.47 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-oxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 157320861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).