5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide

C31H38FN7O3 — CID 91321707

IUPAC5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide
SMILESCCC(C)=C(C=C1COCCN1C)Nc1cc(-c2ccc(F)c(NC(=O)c3cnc(C(C)(C)C)cn3)c2)nn(C)c1=O
InChIInChI=1S/C31H38FN7O3/c1-8-19(2)23(14-21-18-42-12-11-38(21)6)35-26-15-24(37-39(7)30(26)41)20-9-10-22(32)25(13-20)36-29(40)27-16-34-28(17-33-27)31(3,4)5/h9-10,13-17,35H,8,11-12,18H2,1-7H3,(H,36,40)
InChIKeyZRRGCKVDMINMGK-UHFFFAOYSA-N
MW575.69 g/mol
LogP4.87
Rot. Bonds7

About 5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide

5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide (PubChem CID 91321707) has the molecular formula C31H38FN7O3 and a molecular weight of 575.69 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide
PubChem CID91321707
Molecular FormulaC31H38FN7O3
Molecular Weight575.69 g/mol
Exact Mass575.30
IUPAC Name5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide
SMILESCCC(C)=C(C=C1COCCN1C)Nc1cc(-c2ccc(F)c(NC(=O)c3cnc(C(C)(C)C)cn3)c2)nn(C)c1=O
InChIInChI=1S/C31H38FN7O3/c1-8-19(2)23(14-21-18-42-12-11-38(21)6)35-26-15-24(37-39(7)30(26)41)20-9-10-22(32)25(13-20)36-29(40)27-16-34-28(17-33-27)31(3,4)5/h9-10,13-17,35H,8,11-12,18H2,1-7H3,(H,36,40)
InChIKeyZRRGCKVDMINMGK-UHFFFAOYSA-N
XLogP4.87
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide (CID 91321707) is 5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide is CCC(C)=C(C=C1COCCN1C)Nc1cc(-c2ccc(F)c(NC(=O)c3cnc(C(C)(C)C)cn3)c2)nn(C)c1=O.
What is the InChIKey of 5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide?
The InChIKey is ZRRGCKVDMINMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN7O3/c1-8-19(2)23(14-21-18-42-12-11-38(21)6)35-26-15-24(37-39(7)30(26)41)20-9-10-22(32)25(13-20)36-29(40)27-16-34-28(17-33-27)31(3,4)5/h9-10,13-17,35H,8,11-12,18H2,1-7H3,(H,36,40).
What are the key properties of 5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide?
5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide has a molecular weight of 575.69 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-fluoro-5-[1-methyl-5-[[3-methyl-1-(4-methylmorpholin-3-ylidene)pent-2-en-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 91321707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).