2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C25H25F2N5O — CID 118341755

IUPAC2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESC[C@@H]1CCC[C@H](C)N1c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIInChI=1S/C25H25F2N5O/c1-14-5-3-6-15(2)32(14)16-9-10-22(28-12-16)31-20-11-19(23-17(26)7-4-8-18(23)27)30-21-13-29-25(33)24(20)21/h4,7-12,14-15H,3,5-6,13H2,1-2H3,(H,29,33)(H,28,30,31)/t14-,15+
InChIKeyJXKFUUMDAQYFLQ-GASCZTMLSA-N
MW449.51 g/mol
LogP5.18
Rot. Bonds4

About 2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 118341755) has the molecular formula C25H25F2N5O and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID118341755
Molecular FormulaC25H25F2N5O
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESC[C@@H]1CCC[C@H](C)N1c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIInChI=1S/C25H25F2N5O/c1-14-5-3-6-15(2)32(14)16-9-10-22(28-12-16)31-20-11-19(23-17(26)7-4-8-18(23)27)30-21-13-29-25(33)24(20)21/h4,7-12,14-15H,3,5-6,13H2,1-2H3,(H,29,33)(H,28,30,31)/t14-,15+
InChIKeyJXKFUUMDAQYFLQ-GASCZTMLSA-N
XLogP5.18
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-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-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 118341755) is 2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is C[C@@H]1CCC[C@H](C)N1c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is JXKFUUMDAQYFLQ-GASCZTMLSA-N. The full InChI is InChI=1S/C25H25F2N5O/c1-14-5-3-6-15(2)32(14)16-9-10-22(28-12-16)31-20-11-19(23-17(26)7-4-8-18(23)27)30-21-13-29-25(33)24(20)21/h4,7-12,14-15H,3,5-6,13H2,1-2H3,(H,29,33)(H,28,30,31)/t14-,15+.
What are the key properties of 2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 449.51 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118341755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).