1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide

C28H22F2N4O3 — CID 59362613

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccc(-c2c[nH]c3ncccc23)cc1CNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C28H22F2N4O3/c1-37-25-9-7-18(22-15-32-26-20(22)4-2-10-31-26)13-19(25)14-33-27(35)21-5-3-11-34(28(21)36)16-17-6-8-23(29)24(30)12-17/h2-13,15H,14,16H2,1H3,(H,31,32)(H,33,35)
InChIKeyXWUCKWNWNSYBSK-UHFFFAOYSA-N
MW500.51 g/mol
LogP4.66
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362613) has the molecular formula C28H22F2N4O3 and a molecular weight of 500.51 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362613
Molecular FormulaC28H22F2N4O3
Molecular Weight500.51 g/mol
Exact Mass500.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccc(-c2c[nH]c3ncccc23)cc1CNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C28H22F2N4O3/c1-37-25-9-7-18(22-15-32-26-20(22)4-2-10-31-26)13-19(25)14-33-27(35)21-5-3-11-34(28(21)36)16-17-6-8-23(29)24(30)12-17/h2-13,15H,14,16H2,1H3,(H,31,32)(H,33,35)
InChIKeyXWUCKWNWNSYBSK-UHFFFAOYSA-N
XLogP4.66
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (CID 59362613) is 1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(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-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is COc1ccc(-c2c[nH]c3ncccc23)cc1CNC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is XWUCKWNWNSYBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O3/c1-37-25-9-7-18(22-15-32-26-20(22)4-2-10-31-26)13-19(25)14-33-27(35)21-5-3-11-34(28(21)36)16-17-6-8-23(29)24(30)12-17/h2-13,15H,14,16H2,1H3,(H,31,32)(H,33,35).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 500.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).