2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid

C26H23F2N3O3 — CID 126659571

About 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid

2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 126659571) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
• PubChem CID: 126659571
• Molecular Formula: C26H23F2N3O3
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.17
• IUPAC Name: 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
• SMILES: Cc1nc2c(ccn2Cc2cccc(F)c2F)c(-c2ccc3c(c2C)NCCO3)c1CC(=O)O
• InChI: InChI=1S/C26H23F2N3O3/c1-14-17(6-7-21-25(14)29-9-11-34-21)23-18-8-10-31(13-16-4-3-5-20(27)24(16)28)26(18)30-15(2)19(23)12-22(32)33/h3-8,10,29H,9,11-13H2,1-2H3,(H,32,33)
• InChIKey: SZUNKOLDSWRRIR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 126659571) is 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid.

What is the SMILES notation for 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The canonical SMILES for 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid is Cc1nc2c(ccn2Cc2cccc(F)c2F)c(-c2ccc3c(c2C)NCCO3)c1CC(=O)O.

What is the InChIKey of 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid?

The InChIKey is SZUNKOLDSWRRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-14-17(6-7-21-25(14)29-9-11-34-21)23-18-8-10-31(13-16-4-3-5-20(27)24(16)28)26(18)30-15(2)19(23)12-22(32)33/h3-8,10,29H,9,11-13H2,1-2H3,(H,32,33).

What are the key properties of 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid?

2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 463.48 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,3-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 126659571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).