7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C20H22FN7O2 — CID 146367232

IUPAC7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CC2CN(c3nc(Nc4cnn(C)c4)c4c(c3F)CNC4=O)CC2C1
InChIInChI=1S/C20H22FN7O2/c1-3-15(29)27-6-11-8-28(9-12(11)7-27)19-17(21)14-5-22-20(30)16(14)18(25-19)24-13-4-23-26(2)10-13/h3-4,10-12H,1,5-9H2,2H3,(H,22,30)(H,24,25)
InChIKeyOATDKOFSXAKSST-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.02
Rot. Bonds4

About 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367232) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID146367232
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CC2CN(c3nc(Nc4cnn(C)c4)c4c(c3F)CNC4=O)CC2C1
InChIInChI=1S/C20H22FN7O2/c1-3-15(29)27-6-11-8-28(9-12(11)7-27)19-17(21)14-5-22-20(30)16(14)18(25-19)24-13-4-23-26(2)10-13/h3-4,10-12H,1,5-9H2,2H3,(H,22,30)(H,24,25)
InChIKeyOATDKOFSXAKSST-UHFFFAOYSA-N
XLogP1.02
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367232) is 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CC2CN(c3nc(Nc4cnn(C)c4)c4c(c3F)CNC4=O)CC2C1.
What is the InChIKey of 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is OATDKOFSXAKSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-3-15(29)27-6-11-8-28(9-12(11)7-27)19-17(21)14-5-22-20(30)16(14)18(25-19)24-13-4-23-26(2)10-13/h3-4,10-12H,1,5-9H2,2H3,(H,22,30)(H,24,25).
What are the key properties of 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 411.44 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(5-prop-2-enoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).