N-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide

C23H20F2N4O2 — CID 144913269

IUPACN-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide
SMILESO=CNCCCc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C23H20F2N4O2/c24-16-4-1-5-17(25)21(16)18-11-19(22-20(29-18)12-27-23(22)31)28-15-8-6-14(7-9-15)3-2-10-26-13-30/h1,4-9,11,13H,2-3,10,12H2,(H,26,30)(H,27,31)(H,28,29)
InChIKeyUBGADHMBKNEXND-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.69
Rot. Bonds8

About N-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide

N-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide (PubChem CID 144913269) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide.

Molecular Properties

Compound NameN-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide
PubChem CID144913269
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC NameN-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide
SMILESO=CNCCCc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C23H20F2N4O2/c24-16-4-1-5-17(25)21(16)18-11-19(22-20(29-18)12-27-23(22)31)28-15-8-6-14(7-9-15)3-2-10-26-13-30/h1,4-9,11,13H,2-3,10,12H2,(H,26,30)(H,27,31)(H,28,29)
InChIKeyUBGADHMBKNEXND-UHFFFAOYSA-N
XLogP3.69
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide?
The IUPAC name of N-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide (CID 144913269) is N-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide.
What is the SMILES notation for N-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide?
The canonical SMILES for N-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide is O=CNCCCc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of N-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide?
The InChIKey is UBGADHMBKNEXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c24-16-4-1-5-17(25)21(16)18-11-19(22-20(29-18)12-27-23(22)31)28-15-8-6-14(7-9-15)3-2-10-26-13-30/h1,4-9,11,13H,2-3,10,12H2,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of N-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide?
N-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide has a molecular weight of 422.44 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]phenyl]propyl]formamide is sourced from PubChem (CID 144913269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).