6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid

C27H19F2N5O4 — CID 59362360

IUPAC6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2c[nH]c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C27H19F2N5O4/c28-21-6-5-15(9-22(21)29)14-34-8-2-4-19(26(34)36)25(35)32-12-17-10-16(11-23(33-17)27(37)38)20-13-31-24-18(20)3-1-7-30-24/h1-11,13H,12,14H2,(H,30,31)(H,32,35)(H,37,38)
InChIKeyQLMRXNYCFFJUPY-UHFFFAOYSA-N
MW515.48 g/mol
LogP3.74
Rot. Bonds7

About 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid

6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid (PubChem CID 59362360) has the molecular formula C27H19F2N5O4 and a molecular weight of 515.48 g/mol. Its IUPAC name is 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid
PubChem CID59362360
Molecular FormulaC27H19F2N5O4
Molecular Weight515.48 g/mol
Exact Mass515.14
IUPAC Name6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2c[nH]c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1
InChIInChI=1S/C27H19F2N5O4/c28-21-6-5-15(9-22(21)29)14-34-8-2-4-19(26(34)36)25(35)32-12-17-10-16(11-23(33-17)27(37)38)20-13-31-24-18(20)3-1-7-30-24/h1-11,13H,12,14H2,(H,30,31)(H,32,35)(H,37,38)
InChIKeyQLMRXNYCFFJUPY-UHFFFAOYSA-N
XLogP3.74
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid (CID 59362360) is 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid is O=C(O)c1cc(-c2c[nH]c3ncccc23)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.
What is the InChIKey of 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid?
The InChIKey is QLMRXNYCFFJUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N5O4/c28-21-6-5-15(9-22(21)29)14-34-8-2-4-19(26(34)36)25(35)32-12-17-10-16(11-23(33-17)27(37)38)20-13-31-24-18(20)3-1-7-30-24/h1-11,13H,12,14H2,(H,30,31)(H,32,35)(H,37,38).
What are the key properties of 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid?
6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid has a molecular weight of 515.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 59362360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).