1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide

C28H24F2N4O3 — CID 70881503

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESCOC1=CC2C(c3cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)=CNC2N=C1
InChIInChI=1S/C28H24F2N4O3/c1-37-20-12-22-23(15-32-26(22)31-14-20)19-5-2-4-17(10-19)13-33-27(35)21-6-3-9-34(28(21)36)16-18-7-8-24(29)25(30)11-18/h2-12,14-15,22,26,32H,13,16H2,1H3,(H,33,35)
InChIKeyMKBIIJVJFBUWJZ-UHFFFAOYSA-N
MW502.52 g/mol
LogP3.61
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 70881503) has the molecular formula C28H24F2N4O3 and a molecular weight of 502.52 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
PubChem CID70881503
Molecular FormulaC28H24F2N4O3
Molecular Weight502.52 g/mol
Exact Mass502.18
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide
SMILESCOC1=CC2C(c3cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)=CNC2N=C1
InChIInChI=1S/C28H24F2N4O3/c1-37-20-12-22-23(15-32-26(22)31-14-20)19-5-2-4-17(10-19)13-33-27(35)21-6-3-9-34(28(21)36)16-18-7-8-24(29)25(30)11-18/h2-12,14-15,22,26,32H,13,16H2,1H3,(H,33,35)
InChIKeyMKBIIJVJFBUWJZ-UHFFFAOYSA-N
XLogP3.61
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide (CID 70881503) is 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-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-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is COC1=CC2C(c3cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)=CNC2N=C1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is MKBIIJVJFBUWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O3/c1-37-20-12-22-23(15-32-26(22)31-14-20)19-5-2-4-17(10-19)13-33-27(35)21-6-3-9-34(28(21)36)16-18-7-8-24(29)25(30)11-18/h2-12,14-15,22,26,32H,13,16H2,1H3,(H,33,35).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 502.52 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[[3-(5-methoxy-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 70881503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).