7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C20H24FN7O2 — CID 146367114

IUPAC7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCC(N(C)c2nc(Nc3cnn(C)c3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C20H24FN7O2/c1-4-15(29)28-7-5-6-13(11-28)27(3)19-17(21)14-9-22-20(30)16(14)18(25-19)24-12-8-23-26(2)10-12/h4,8,10,13H,1,5-7,9,11H2,2-3H3,(H,22,30)(H,24,25)
InChIKeyFGXXYWQKNBGESB-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.55
Rot. Bonds5

About 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367114) has the molecular formula C20H24FN7O2 and a molecular weight of 413.46 g/mol. Its IUPAC name is 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID146367114
Molecular FormulaC20H24FN7O2
Molecular Weight413.46 g/mol
Exact Mass413.20
IUPAC Name7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCC(N(C)c2nc(Nc3cnn(C)c3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C20H24FN7O2/c1-4-15(29)28-7-5-6-13(11-28)27(3)19-17(21)14-9-22-20(30)16(14)18(25-19)24-12-8-23-26(2)10-12/h4,8,10,13H,1,5-7,9,11H2,2-3H3,(H,22,30)(H,24,25)
InChIKeyFGXXYWQKNBGESB-UHFFFAOYSA-N
XLogP1.55
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 67775398
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(2-fluoro-pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
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CID 15958840
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CID 15958842
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-7-(1H-pyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
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CID 135567109

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367114) is 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CCCC(N(C)c2nc(Nc3cnn(C)c3)c3c(c2F)CNC3=O)C1.
What is the InChIKey of 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is FGXXYWQKNBGESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O2/c1-4-15(29)28-7-5-6-13(11-28)27(3)19-17(21)14-9-22-20(30)16(14)18(25-19)24-12-8-23-26(2)10-12/h4,8,10,13H,1,5-7,9,11H2,2-3H3,(H,22,30)(H,24,25).
What are the key properties of 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 413.46 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).