2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C26H26F3N5O — CID 157198209

IUPAC2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCC(F)CN1CCN(c2ccc(Cc3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)nc2)CC1
InChIInChI=1S/C26H26F3N5O/c1-16(27)15-33-7-9-34(10-8-33)19-6-5-18(30-13-19)11-17-12-22(25-20(28)3-2-4-21(25)29)32-23-14-31-26(35)24(17)23/h2-6,12-13,16H,7-11,14-15H2,1H3,(H,31,35)
InChIKeyAQMJZRKWCMGIBQ-UHFFFAOYSA-N
MW481.52 g/mol
LogP3.74
Rot. Bonds6

About 2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 157198209) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID157198209
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC Name2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCC(F)CN1CCN(c2ccc(Cc3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)nc2)CC1
InChIInChI=1S/C26H26F3N5O/c1-16(27)15-33-7-9-34(10-8-33)19-6-5-18(30-13-19)11-17-12-22(25-20(28)3-2-4-21(25)29)32-23-14-31-26(35)24(17)23/h2-6,12-13,16H,7-11,14-15H2,1H3,(H,31,35)
InChIKeyAQMJZRKWCMGIBQ-UHFFFAOYSA-N
XLogP3.74
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-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-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 157198209) is 2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is CC(F)CN1CCN(c2ccc(Cc3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)nc2)CC1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AQMJZRKWCMGIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-16(27)15-33-7-9-34(10-8-33)19-6-5-18(30-13-19)11-17-12-22(25-20(28)3-2-4-21(25)29)32-23-14-31-26(35)24(17)23/h2-6,12-13,16H,7-11,14-15H2,1H3,(H,31,35).
What are the key properties of 2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 481.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[5-[4-(2-fluoropropyl)piperazin-1-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 157198209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).