N-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate

C28H34FN6O6- — CID 148794447

IUPACN-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate
SMILESCO/C([O-])=N/C(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3ncc(F)c(OCC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C28H35FN6O6/c1-17(2)16-41-25-19(29)14-30-22-13-18(31-24(22)25)15-35-12-8-10-21(27(35)38)32-26(37)20(33-28(39)40-5)9-6-7-11-23(36)34(3)4/h7-8,10-14,17,20,31H,6,9,15-16H2,1-5H3,(H,32,37)(H,33,39)/p-1/b11-7+
InChIKeyJIDJHHMSFUFKKP-YRNVUSSQSA-M
MW569.61 g/mol
LogP2.04
Rot. Bonds12

About N-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate

N-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate (PubChem CID 148794447) has the molecular formula C28H34FN6O6- and a molecular weight of 569.61 g/mol. Its IUPAC name is N-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate.

Molecular Properties

Compound NameN-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate
PubChem CID148794447
Molecular FormulaC28H34FN6O6-
Molecular Weight569.61 g/mol
Exact Mass569.25
IUPAC NameN-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate
SMILESCO/C([O-])=N/C(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3ncc(F)c(OCC(C)C)c3[nH]2)c1=O
InChIInChI=1S/C28H35FN6O6/c1-17(2)16-41-25-19(29)14-30-22-13-18(31-24(22)25)15-35-12-8-10-21(27(35)38)32-26(37)20(33-28(39)40-5)9-6-7-11-23(36)34(3)4/h7-8,10-14,17,20,31H,6,9,15-16H2,1-5H3,(H,32,37)(H,33,39)/p-1/b11-7+
InChIKeyJIDJHHMSFUFKKP-YRNVUSSQSA-M
XLogP2.04
TPSA153.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.61
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate?
The IUPAC name of N-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate (CID 148794447) is N-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate.
What is the SMILES notation for N-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate?
The canonical SMILES for N-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate is CO/C([O-])=N/C(CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3ncc(F)c(OCC(C)C)c3[nH]2)c1=O.
What is the InChIKey of N-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate?
The InChIKey is JIDJHHMSFUFKKP-YRNVUSSQSA-M. The full InChI is InChI=1S/C28H35FN6O6/c1-17(2)16-41-25-19(29)14-30-22-13-18(31-24(22)25)15-35-12-8-10-21(27(35)38)32-26(37)20(33-28(39)40-5)9-6-7-11-23(36)34(3)4/h7-8,10-14,17,20,31H,6,9,15-16H2,1-5H3,(H,32,37)(H,33,39)/p-1/b11-7+.
What are the key properties of N-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate?
N-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate has a molecular weight of 569.61 g/mol, XLogP of 2.04, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-7-(dimethylamino)-1-[[1-[[6-fluoro-7-(2-methylpropoxy)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]-1-methoxymethanimidate is sourced from PubChem (CID 148794447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).