1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide

C27H20F2N4O3 — CID 59362781

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCc1ccc(O)c(-c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H20F2N4O3/c28-22-7-5-17(12-23(22)29)15-33-10-2-4-19(27(33)36)26(35)32-13-16-6-8-24(34)20(11-16)21-14-31-25-18(21)3-1-9-30-25/h1-12,14,34H,13,15H2,(H,30,31)(H,32,35)
InChIKeyIMDRORJELIMDGO-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.35
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362781) has the molecular formula C27H20F2N4O3 and a molecular weight of 486.48 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362781
Molecular FormulaC27H20F2N4O3
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(NCc1ccc(O)c(-c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C27H20F2N4O3/c28-22-7-5-17(12-23(22)29)15-33-10-2-4-19(27(33)36)26(35)32-13-16-6-8-24(34)20(11-16)21-14-31-25-18(21)3-1-9-30-25/h1-12,14,34H,13,15H2,(H,30,31)(H,32,35)
InChIKeyIMDRORJELIMDGO-UHFFFAOYSA-N
XLogP4.35
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (CID 59362781) is 1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1ccc(O)c(-c2c[nH]c3ncccc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is IMDRORJELIMDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O3/c28-22-7-5-17(12-23(22)29)15-33-10-2-4-19(27(33)36)26(35)32-13-16-6-8-24(34)20(11-16)21-14-31-25-18(21)3-1-9-30-25/h1-12,14,34H,13,15H2,(H,30,31)(H,32,35).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 486.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[[4-hydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).