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

C20H22FN7O2 — CID 153449392

IUPAC7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCC2CN(c3nc(Nc4cnn(C)c4)c4c(c3F)CNC4=O)CC21
InChIInChI=1S/C20H22FN7O2/c1-3-15(29)28-5-4-11-8-27(10-14(11)28)19-17(21)13-7-22-20(30)16(13)18(25-19)24-12-6-23-26(2)9-12/h3,6,9,11,14H,1,4-5,7-8,10H2,2H3,(H,22,30)(H,24,25)
InChIKeyAAXFDDOSGVAGJZ-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.16
Rot. Bonds4

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

7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 153449392) 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-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID153449392
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCC2CN(c3nc(Nc4cnn(C)c4)c4c(c3F)CNC4=O)CC21
InChIInChI=1S/C20H22FN7O2/c1-3-15(29)28-5-4-11-8-27(10-14(11)28)19-17(21)13-7-22-20(30)16(13)18(25-19)24-12-6-23-26(2)9-12/h3,6,9,11,14H,1,4-5,7-8,10H2,2H3,(H,22,30)(H,24,25)
InChIKeyAAXFDDOSGVAGJZ-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
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-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 153449392) is 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CCC2CN(c3nc(Nc4cnn(C)c4)c4c(c3F)CNC4=O)CC21.
What is the InChIKey of 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is AAXFDDOSGVAGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-3-15(29)28-5-4-11-8-27(10-14(11)28)19-17(21)13-7-22-20(30)16(13)18(25-19)24-12-6-23-26(2)9-12/h3,6,9,11,14H,1,4-5,7-8,10H2,2H3,(H,22,30)(H,24,25).
What are the key properties of 7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
7-fluoro-4-[(1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 411.44 g/mol, XLogP of 1.16, 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-(1-prop-2-enoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 153449392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).