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

C20H23FN6O2 — CID 146367239

IUPAC7-fluoro-4-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCC[C@@H](N(C)c2nc(-c3cnc(C)[nH]3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C20H23FN6O2/c1-4-15(28)27-7-5-6-12(10-27)26(3)19-17(21)13-8-23-20(29)16(13)18(25-19)14-9-22-11(2)24-14/h4,9,12H,1,5-8,10H2,2-3H3,(H,22,24)(H,23,29)/t12-/m1/s1
InChIKeyWYTZONUZAUDTNM-GFCCVEGCSA-N
MW398.44 g/mol
LogP1.78
Rot. Bonds4

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

7-fluoro-4-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367239) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 7-fluoro-4-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name7-fluoro-4-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID146367239
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name7-fluoro-4-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCC[C@@H](N(C)c2nc(-c3cnc(C)[nH]3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C20H23FN6O2/c1-4-15(28)27-7-5-6-12(10-27)26(3)19-17(21)13-8-23-20(29)16(13)18(25-19)14-9-22-11(2)24-14/h4,9,12H,1,5-8,10H2,2-3H3,(H,22,24)(H,23,29)/t12-/m1/s1
InChIKeyWYTZONUZAUDTNM-GFCCVEGCSA-N
XLogP1.78
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 7-fluoro-4-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367239) is 7-fluoro-4-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 7-fluoro-4-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 7-fluoro-4-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CCC[C@@H](N(C)c2nc(-c3cnc(C)[nH]3)c3c(c2F)CNC3=O)C1.
What is the InChIKey of 7-fluoro-4-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is WYTZONUZAUDTNM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-4-15(28)27-7-5-6-12(10-27)26(3)19-17(21)13-8-23-20(29)16(13)18(25-19)14-9-22-11(2)24-14/h4,9,12H,1,5-8,10H2,2-3H3,(H,22,24)(H,23,29)/t12-/m1/s1.
What are the key properties of 7-fluoro-4-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
7-fluoro-4-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 398.44 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(2-methyl-1H-imidazol-5-yl)-6-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).