(E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one

C22H24FN5O2 — CID 177023627

IUPAC(E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC(c2cc3cc(-c4ccccc4O)nnc3[nH]2)[C@H](F)C1
InChIInChI=1S/C22H24FN5O2/c1-27(2)9-5-8-21(30)28-12-16(17(23)13-28)18-10-14-11-19(25-26-22(14)24-18)15-6-3-4-7-20(15)29/h3-8,10-11,16-17,29H,9,12-13H2,1-2H3,(H,24,26)/b8-5+/t16?,17-/m1/s1
InChIKeyOGMJALVZZTWFOI-AGVDMFMQSA-N
MW409.47 g/mol
LogP2.71
Rot. Bonds5

About (E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 177023627) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID177023627
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name(E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC(c2cc3cc(-c4ccccc4O)nnc3[nH]2)[C@H](F)C1
InChIInChI=1S/C22H24FN5O2/c1-27(2)9-5-8-21(30)28-12-16(17(23)13-28)18-10-14-11-19(25-26-22(14)24-18)15-6-3-4-7-20(15)29/h3-8,10-11,16-17,29H,9,12-13H2,1-2H3,(H,24,26)/b8-5+/t16?,17-/m1/s1
InChIKeyOGMJALVZZTWFOI-AGVDMFMQSA-N
XLogP2.71
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.71
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 (E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one (CID 177023627) is (E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CC(c2cc3cc(-c4ccccc4O)nnc3[nH]2)[C@H](F)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is OGMJALVZZTWFOI-AGVDMFMQSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-27(2)9-5-8-21(30)28-12-16(17(23)13-28)18-10-14-11-19(25-26-22(14)24-18)15-6-3-4-7-20(15)29/h3-8,10-11,16-17,29H,9,12-13H2,1-2H3,(H,24,26)/b8-5+/t16?,17-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 409.47 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[(3S)-3-fluoro-4-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 177023627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).