2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C26H24F2N4O3 — CID 118341347

IUPAC2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESC[C@@H]1COC[C@@H](C)N1C(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C26H24F2N4O3/c1-14-12-35-13-15(2)32(14)26(34)16-6-8-17(9-7-16)30-21-10-20(23-18(27)4-3-5-19(23)28)31-22-11-29-25(33)24(21)22/h3-10,14-15H,11-13H2,1-2H3,(H,29,33)(H,30,31)/t14-,15-/m1/s1
InChIKeyGRHAOYWBLSICFB-HUUCEWRRSA-N
MW478.50 g/mol
LogP4.26
Rot. Bonds4

About 2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 118341347) has the molecular formula C26H24F2N4O3 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID118341347
Molecular FormulaC26H24F2N4O3
Molecular Weight478.50 g/mol
Exact Mass478.18
IUPAC Name2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESC[C@@H]1COC[C@@H](C)N1C(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C26H24F2N4O3/c1-14-12-35-13-15(2)32(14)26(34)16-6-8-17(9-7-16)30-21-10-20(23-18(27)4-3-5-19(23)28)31-22-11-29-25(33)24(21)22/h3-10,14-15H,11-13H2,1-2H3,(H,29,33)(H,30,31)/t14-,15-/m1/s1
InChIKeyGRHAOYWBLSICFB-HUUCEWRRSA-N
XLogP4.26
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-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-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 118341347) is 2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is C[C@@H]1COC[C@@H](C)N1C(=O)c1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is GRHAOYWBLSICFB-HUUCEWRRSA-N. The full InChI is InChI=1S/C26H24F2N4O3/c1-14-12-35-13-15(2)32(14)26(34)16-6-8-17(9-7-16)30-21-10-20(23-18(27)4-3-5-19(23)28)31-22-11-29-25(33)24(21)22/h3-10,14-15H,11-13H2,1-2H3,(H,29,33)(H,30,31)/t14-,15-/m1/s1.
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 478.50 g/mol, XLogP of 4.26, 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-[4-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118341347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).