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

C28H20F2N4O4 — CID 59362435

IUPAC3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2[nH]cc(-c3cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1
InChIInChI=1S/C28H20F2N4O4/c29-23-7-6-17(10-24(23)30)15-34-8-2-5-20(27(34)36)26(35)33-12-16-3-1-4-18(9-16)22-14-32-25-21(22)11-19(13-31-25)28(37)38/h1-11,13-14H,12,15H2,(H,31,32)(H,33,35)(H,37,38)
InChIKeyKCCBUDZQBKPCBX-UHFFFAOYSA-N
MW514.49 g/mol
LogP4.35
Rot. Bonds7

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

3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 59362435) has the molecular formula C28H20F2N4O4 and a molecular weight of 514.49 g/mol. Its IUPAC name is 3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID59362435
Molecular FormulaC28H20F2N4O4
Molecular Weight514.49 g/mol
Exact Mass514.15
IUPAC Name3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2[nH]cc(-c3cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1
InChIInChI=1S/C28H20F2N4O4/c29-23-7-6-17(10-24(23)30)15-34-8-2-5-20(27(34)36)26(35)33-12-16-3-1-4-18(9-16)22-14-32-25-21(22)11-19(13-31-25)28(37)38/h1-11,13-14H,12,15H2,(H,31,32)(H,33,35)(H,37,38)
InChIKeyKCCBUDZQBKPCBX-UHFFFAOYSA-N
XLogP4.35
TPSA117.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 59362435) is 3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is O=C(O)c1cnc2[nH]cc(-c3cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)c2c1.
What is the InChIKey of 3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is KCCBUDZQBKPCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N4O4/c29-23-7-6-17(10-24(23)30)15-34-8-2-5-20(27(34)36)26(35)33-12-16-3-1-4-18(9-16)22-14-32-25-21(22)11-19(13-31-25)28(37)38/h1-11,13-14H,12,15H2,(H,31,32)(H,33,35)(H,37,38).
What are the key properties of 3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 514.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 59362435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).