3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C26H18F2N4O4S — CID 59362355

IUPAC3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2[nH]cc(-c3ccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1
InChIInChI=1S/C26H18F2N4O4S/c27-20-5-3-14(8-21(20)28)13-32-7-1-2-17(25(32)34)24(33)31-11-16-4-6-22(37-16)19-12-30-23-18(19)9-15(10-29-23)26(35)36/h1-10,12H,11,13H2,(H,29,30)(H,31,33)(H,35,36)
InChIKeyFUJPWLBQSKWPKP-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.41
Rot. Bonds7

About 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 59362355) has the molecular formula C26H18F2N4O4S and a molecular weight of 520.52 g/mol. Its IUPAC name is 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID59362355
Molecular FormulaC26H18F2N4O4S
Molecular Weight520.52 g/mol
Exact Mass520.10
IUPAC Name3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2[nH]cc(-c3ccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1
InChIInChI=1S/C26H18F2N4O4S/c27-20-5-3-14(8-21(20)28)13-32-7-1-2-17(25(32)34)24(33)31-11-16-4-6-22(37-16)19-12-30-23-18(19)9-15(10-29-23)26(35)36/h1-10,12H,11,13H2,(H,29,30)(H,31,33)(H,35,36)
InChIKeyFUJPWLBQSKWPKP-UHFFFAOYSA-N
XLogP4.41
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 59362355) is 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is O=C(O)c1cnc2[nH]cc(-c3ccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)s3)c2c1.
What is the InChIKey of 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is FUJPWLBQSKWPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O4S/c27-20-5-3-14(8-21(20)28)13-32-7-1-2-17(25(32)34)24(33)31-11-16-4-6-22(37-16)19-12-30-23-18(19)9-15(10-29-23)26(35)36/h1-10,12H,11,13H2,(H,29,30)(H,31,33)(H,35,36).
What are the key properties of 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 520.52 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 59362355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).