2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid

C29H22F2N4O5 — CID 59362523

About 2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid

2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid (PubChem CID 59362523) has the molecular formula C29H22F2N4O5 and a molecular weight of 544.51 g/mol. Its IUPAC name is 2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid
• PubChem CID: 59362523
• Molecular Formula: C29H22F2N4O5
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.16
• IUPAC Name: 2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid
• SMILES: O=C(O)COc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(-c2c[nH]c3ncccc23)c1
• InChI: InChI=1S/C29H22F2N4O5/c30-24-6-5-17(11-25(24)31)15-35-8-2-4-22(29(35)39)28(38)34-13-18-9-19(12-20(10-18)40-16-26(36)37)23-14-33-27-21(23)3-1-7-32-27/h1-12,14H,13,15-16H2,(H,32,33)(H,34,38)(H,36,37)
• InChIKey: HICGVGRRMZYNIK-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 126.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid?

The IUPAC name of 2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid (CID 59362523) is 2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid?

The canonical SMILES for 2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid is O=C(O)COc1cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)cc(-c2c[nH]c3ncccc23)c1.

What is the InChIKey of 2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid?

The InChIKey is HICGVGRRMZYNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O5/c30-24-6-5-17(11-25(24)31)15-35-8-2-4-22(29(35)39)28(38)34-13-18-9-19(12-20(10-18)40-16-26(36)37)23-14-33-27-21(23)3-1-7-32-27/h1-12,14H,13,15-16H2,(H,32,33)(H,34,38)(H,36,37).

What are the key properties of 2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid?

2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid has a molecular weight of 544.51 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]acetic acid is sourced from PubChem (CID 59362523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).