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

C24H22F2N4O2 — CID 118341350

IUPAC4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C24H22F2N4O2/c1-3-30(4-2)24(32)14-8-10-15(11-9-14)28-19-12-18(21-16(25)6-5-7-17(21)26)29-20-13-27-23(31)22(19)20/h5-12H,3-4,13H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyFEMLEBODPHKMLC-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.50
Rot. Bonds6

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

4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide (PubChem CID 118341350) has the molecular formula C24H22F2N4O2 and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide
PubChem CID118341350
Molecular FormulaC24H22F2N4O2
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C24H22F2N4O2/c1-3-30(4-2)24(32)14-8-10-15(11-9-14)28-19-12-18(21-16(25)6-5-7-17(21)26)29-20-13-27-23(31)22(19)20/h5-12H,3-4,13H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyFEMLEBODPHKMLC-UHFFFAOYSA-N
XLogP4.50
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide (CID 118341350) is 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide?
The InChIKey is FEMLEBODPHKMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2/c1-3-30(4-2)24(32)14-8-10-15(11-9-14)28-19-12-18(21-16(25)6-5-7-17(21)26)29-20-13-27-23(31)22(19)20/h5-12H,3-4,13H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide?
4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide has a molecular weight of 436.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 118341350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).