2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C21H17F4N5O — CID 126655240

IUPAC2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(-n3cnc(N4CCC(F)(F)CC4)c3)c21
InChIInChI=1S/C21H17F4N5O/c22-12-2-1-3-13(23)18(12)14-8-16(19-15(28-14)9-26-20(19)31)30-10-17(27-11-30)29-6-4-21(24,25)5-7-29/h1-3,8,10-11H,4-7,9H2,(H,26,31)
InChIKeyISMPDIZZEBGKDG-UHFFFAOYSA-N
MW431.39 g/mol
LogP3.69
Rot. Bonds3

About 2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 126655240) has the molecular formula C21H17F4N5O and a molecular weight of 431.39 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID126655240
Molecular FormulaC21H17F4N5O
Molecular Weight431.39 g/mol
Exact Mass431.14
IUPAC Name2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2nc(-c3c(F)cccc3F)cc(-n3cnc(N4CCC(F)(F)CC4)c3)c21
InChIInChI=1S/C21H17F4N5O/c22-12-2-1-3-13(23)18(12)14-8-16(19-15(28-14)9-26-20(19)31)30-10-17(27-11-30)29-6-4-21(24,25)5-7-29/h1-3,8,10-11H,4-7,9H2,(H,26,31)
InChIKeyISMPDIZZEBGKDG-UHFFFAOYSA-N
XLogP3.69
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 126655240) is 2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(-n3cnc(N4CCC(F)(F)CC4)c3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ISMPDIZZEBGKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O/c22-12-2-1-3-13(23)18(12)14-8-16(19-15(28-14)9-26-20(19)31)30-10-17(27-11-30)29-6-4-21(24,25)5-7-29/h1-3,8,10-11H,4-7,9H2,(H,26,31).
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 431.39 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-(4,4-difluoropiperidin-1-yl)imidazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 126655240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).