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

C47H44F4N10O2 — CID 159484324

IUPAC2-(2,6-difluorophenyl)-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1CCN(c2ccc(Cc3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)nc2)CC1.O=C1NCc2nc(-c3c(F)cccc3F)cc(Cc3ccc(N4CCNCC4)cn3)c21
InChIInChI=1S/C24H23F2N5O.C23H21F2N5O/c1-30-7-9-31(10-8-30)17-6-5-16(27-13-17)11-15-12-20(23-18(25)3-2-4-19(23)26)29-21-14-28-24(32)22(15)21;24-17-2-1-3-18(25)22(17)19-11-14(21-20(29-19)13-28-23(21)31)10-15-4-5-16(12-27-15)30-8-6-26-7-9-30/h2-6,12-13H,7-11,14H2,1H3,(H,28,32);1-5,11-12,26H,6-10,13H2,(H,28,31)
InChIKeyLXJXGYILRGVMFC-UHFFFAOYSA-N
MW856.93 g/mol
LogP5.67
Rot. Bonds8

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

2-(2,6-difluorophenyl)-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 159484324) has the molecular formula C47H44F4N10O2 and a molecular weight of 856.93 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-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-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID159484324
Molecular FormulaC47H44F4N10O2
Molecular Weight856.93 g/mol
Exact Mass856.36
IUPAC Name2-(2,6-difluorophenyl)-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1CCN(c2ccc(Cc3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)nc2)CC1.O=C1NCc2nc(-c3c(F)cccc3F)cc(Cc3ccc(N4CCNCC4)cn3)c21
InChIInChI=1S/C24H23F2N5O.C23H21F2N5O/c1-30-7-9-31(10-8-30)17-6-5-16(27-13-17)11-15-12-20(23-18(25)3-2-4-19(23)26)29-21-14-28-24(32)22(15)21;24-17-2-1-3-18(25)22(17)19-11-14(21-20(29-19)13-28-23(21)31)10-15-4-5-16(12-27-15)30-8-6-26-7-9-30/h2-6,12-13H,7-11,14H2,1H3,(H,28,32);1-5,11-12,26H,6-10,13H2,(H,28,31)
InChIKeyLXJXGYILRGVMFC-UHFFFAOYSA-N
XLogP5.67
TPSA131.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.93
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-(2,6-difluorophenyl)-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

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CID 73673026
5-[2-[4-[2-(1~{h}-Indol-3-Yl)ethyl]piperazin-1-Yl]phenyl]-~{n}-(3-Pyrrolidin-1-Ylpropyl)pyridine-3-Carboxamide
CID 122705799
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
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(2-Benzyl-1-phenylpyrrolo[3,2-b]pyridin-3-yl)-piperazin-1-ylmethanone
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CID 44158683
[2-[(3-Fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 44158791
[2-(3-Fluoro-2-methyl-benzyl)-1-phenyl-1H-pyrrolo[3,2-c]pyridin-3-yl]-piperazin-1-yl-methanone
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(2-Benzyl-1-phenylpyrrolo[2,3-c]pyridin-3-yl)-piperazin-1-ylmethanone
CID 44159020
[2-(3-Fluoro-2-methyl-benzyl)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-yl-methanone
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CID 56665122

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-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-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 159484324) is 2-(2,6-difluorophenyl)-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-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-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-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-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is CN1CCN(c2ccc(Cc3cc(-c4c(F)cccc4F)nc4c3C(=O)NC4)nc2)CC1.O=C1NCc2nc(-c3c(F)cccc3F)cc(Cc3ccc(N4CCNCC4)cn3)c21.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is LXJXGYILRGVMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O.C23H21F2N5O/c1-30-7-9-31(10-8-30)17-6-5-16(27-13-17)11-15-12-20(23-18(25)3-2-4-19(23)26)29-21-14-28-24(32)22(15)21;24-17-2-1-3-18(25)22(17)19-11-14(21-20(29-19)13-28-23(21)31)10-15-4-5-16(12-27-15)30-8-6-26-7-9-30/h2-6,12-13H,7-11,14H2,1H3,(H,28,32);1-5,11-12,26H,6-10,13H2,(H,28,31).
What are the key properties of 2-(2,6-difluorophenyl)-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
2-(2,6-difluorophenyl)-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 856.93 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[(5-piperazin-1-yl-2-pyridinyl)methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 159484324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).