1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one

C23H18F2N6O2 — CID 137301298

IUPAC1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one
SMILESO=c1c(CNCc2noc(-c3c[nH]c4ncccc34)n2)cccn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H18F2N6O2/c24-16-7-14(8-17(25)9-16)13-31-6-2-3-15(23(31)32)10-26-12-20-29-22(33-30-20)19-11-28-21-18(19)4-1-5-27-21/h1-9,11,26H,10,12-13H2,(H,27,28)
InChIKeyWURAYDNPHOVSDL-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.39
Rot. Bonds7

About 1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one

1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one (PubChem CID 137301298) has the molecular formula C23H18F2N6O2 and a molecular weight of 448.43 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one
PubChem CID137301298
Molecular FormulaC23H18F2N6O2
Molecular Weight448.43 g/mol
Exact Mass448.15
IUPAC Name1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one
SMILESO=c1c(CNCc2noc(-c3c[nH]c4ncccc34)n2)cccn1Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H18F2N6O2/c24-16-7-14(8-17(25)9-16)13-31-6-2-3-15(23(31)32)10-26-12-20-29-22(33-30-20)19-11-28-21-18(19)4-1-5-27-21/h1-9,11,26H,10,12-13H2,(H,27,28)
InChIKeyWURAYDNPHOVSDL-UHFFFAOYSA-N
XLogP3.39
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one (CID 137301298) is 1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one is O=c1c(CNCc2noc(-c3c[nH]c4ncccc34)n2)cccn1Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one?
The InChIKey is WURAYDNPHOVSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O2/c24-16-7-14(8-17(25)9-16)13-31-6-2-3-15(23(31)32)10-26-12-20-29-22(33-30-20)19-11-28-21-18(19)4-1-5-27-21/h1-9,11,26H,10,12-13H2,(H,27,28).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one?
1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one has a molecular weight of 448.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-3-[[[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-oxadiazol-3-yl]methylamino]methyl]pyridin-2-one is sourced from PubChem (CID 137301298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).