2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide

C26H25F2N3O2 — CID 140736358

IUPAC2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide
SMILESCCNC(=O)C(C)(C)c1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C26H25F2N3O2/c1-4-29-25(33)26(2,3)17-10-8-15(9-11-17)12-16-13-20(23-18(27)6-5-7-19(23)28)31-21-14-30-24(32)22(16)21/h5-11,13H,4,12,14H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyMLQHQUGPOUECKV-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.27
Rot. Bonds6

About 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide (PubChem CID 140736358) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide
PubChem CID140736358
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Name2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide
SMILESCCNC(=O)C(C)(C)c1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C26H25F2N3O2/c1-4-29-25(33)26(2,3)17-10-8-15(9-11-17)12-16-13-20(23-18(27)6-5-7-19(23)28)31-21-14-30-24(32)22(16)21/h5-11,13H,4,12,14H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyMLQHQUGPOUECKV-UHFFFAOYSA-N
XLogP4.27
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide
CID 157410146
2-(2,6-difluorophenyl)-4-[(4-fluorophenyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 146919244
2-(2,6-difluorophenyl)-4-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 140736338
2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 159404659
2-(2,6-difluorophenyl)-4-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 140736288
2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide
CID 149359079
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide
CID 140689215
2-(2,6-difluorophenyl)-4-[(2,2-dihydroxy-1,3-dihydro-2-benzothiophen-5-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 122507174
ethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-hydroxypropanoate
CID 122520377
(2R)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid
CID 157239592
(2R)-2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride
CID 122507168
2-amino-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoic acid;hydrochloride
CID 122507125

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide?
The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide (CID 140736358) is 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide.
What is the SMILES notation for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide?
The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide is CCNC(=O)C(C)(C)c1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide?
The InChIKey is MLQHQUGPOUECKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-4-29-25(33)26(2,3)17-10-8-15(9-11-17)12-16-13-20(23-18(27)6-5-7-19(23)28)31-21-14-30-24(32)22(16)21/h5-11,13H,4,12,14H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide?
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide has a molecular weight of 449.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide is sourced from PubChem (CID 140736358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).