7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C20H23FN6O2S — CID 146367233

IUPAC7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCC(N(C)c2nc(Nc3cc(C)ns3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C20H23FN6O2S/c1-4-15(28)27-7-5-6-12(10-27)26(3)19-17(21)13-9-22-20(29)16(13)18(24-19)23-14-8-11(2)25-30-14/h4,8,12H,1,5-7,9-10H2,2-3H3,(H,22,29)(H,23,24)
InChIKeyDGPCRFSWSZSJKP-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.59
Rot. Bonds5

About 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367233) has the molecular formula C20H23FN6O2S and a molecular weight of 430.51 g/mol. Its IUPAC name is 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(3-methyl-1,2-thiazol-5-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-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID146367233
Molecular FormulaC20H23FN6O2S
Molecular Weight430.51 g/mol
Exact Mass430.16
IUPAC Name7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCC(N(C)c2nc(Nc3cc(C)ns3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C20H23FN6O2S/c1-4-15(28)27-7-5-6-12(10-27)26(3)19-17(21)13-9-22-20(29)16(13)18(24-19)23-14-8-11(2)25-30-14/h4,8,12H,1,5-7,9-10H2,2-3H3,(H,22,29)(H,23,24)
InChIKeyDGPCRFSWSZSJKP-UHFFFAOYSA-N
XLogP2.59
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.59
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-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(3-methyl-1,2-thiazol-5-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-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367233) is 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(3-methyl-1,2-thiazol-5-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-[(3-methyl-1,2-thiazol-5-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-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CCCC(N(C)c2nc(Nc3cc(C)ns3)c3c(c2F)CNC3=O)C1.
What is the InChIKey of 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is DGPCRFSWSZSJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2S/c1-4-15(28)27-7-5-6-12(10-27)26(3)19-17(21)13-9-22-20(29)16(13)18(24-19)23-14-8-11(2)25-30-14/h4,8,12H,1,5-7,9-10H2,2-3H3,(H,22,29)(H,23,24).
What are the key properties of 7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 430.51 g/mol, XLogP of 2.59, 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-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).