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

C29H20F2N6O4 — CID 59362419

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

2-[3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-1-yl]acetic acid (PubChem CID 59362419) has the molecular formula C29H20F2N6O4 and a molecular weight of 554.51 g/mol. Its IUPAC name is 2-[3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-1-yl]acetic acid
• PubChem CID: 59362419
• Molecular Formula: C29H20F2N6O4
• Molecular Weight: 554.51 g/mol
• Exact Mass: 554.15
• IUPAC Name: 2-[3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-1-yl]acetic acid
• SMILES: O=C(O)Cn1nc(NC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)c2cc(-c3c[nH]c4ncccc34)ccc21
• InChI: InChI=1S/C29H20F2N6O4/c30-22-7-5-16(11-23(22)31)14-36-10-2-4-19(29(36)41)28(40)34-27-20-12-17(6-8-24(20)37(35-27)15-25(38)39)21-13-33-26-18(21)3-1-9-32-26/h1-13H,14-15H2,(H,32,33)(H,38,39)(H,34,35,40)
• InChIKey: DSQHUPSFBFJQMB-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 134.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.51
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-1-yl]acetic acid (CID 59362419) is 2-[3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-1-yl]acetic acid.

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

The canonical SMILES for 2-[3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-1-yl]acetic acid is O=C(O)Cn1nc(NC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)c2cc(-c3c[nH]c4ncccc34)ccc21.

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

The InChIKey is DSQHUPSFBFJQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N6O4/c30-22-7-5-16(11-23(22)31)14-36-10-2-4-19(29(36)41)28(40)34-27-20-12-17(6-8-24(20)37(35-27)15-25(38)39)21-13-33-26-18(21)3-1-9-32-26/h1-13H,14-15H2,(H,32,33)(H,38,39)(H,34,35,40).

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

2-[3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-1-yl]acetic acid has a molecular weight of 554.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)indazol-1-yl]acetic acid is sourced from PubChem (CID 59362419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).