6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide

C22H24N6O5 — CID 178104044

IUPAC6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide
SMILESC=CC(=O)N1CC(Oc2cccc(Nc3cc(NC(=O)C4CC4)nnc3C(N)=O)c2OC)C1
InChIInChI=1S/C22H24N6O5/c1-3-18(29)28-10-13(11-28)33-16-6-4-5-14(20(16)32-2)24-15-9-17(25-22(31)12-7-8-12)26-27-19(15)21(23)30/h3-6,9,12-13H,1,7-8,10-11H2,2H3,(H2,23,30)(H2,24,25,26,31)
InChIKeyJAUASZAZCZUNRW-UHFFFAOYSA-N
MW452.47 g/mol
LogP1.45
Rot. Bonds9

About 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide (PubChem CID 178104044) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide
PubChem CID178104044
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide
SMILESC=CC(=O)N1CC(Oc2cccc(Nc3cc(NC(=O)C4CC4)nnc3C(N)=O)c2OC)C1
InChIInChI=1S/C22H24N6O5/c1-3-18(29)28-10-13(11-28)33-16-6-4-5-14(20(16)32-2)24-15-9-17(25-22(31)12-7-8-12)26-27-19(15)21(23)30/h3-6,9,12-13H,1,7-8,10-11H2,2H3,(H2,23,30)(H2,24,25,26,31)
InChIKeyJAUASZAZCZUNRW-UHFFFAOYSA-N
XLogP1.45
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide (CID 178104044) is 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide is C=CC(=O)N1CC(Oc2cccc(Nc3cc(NC(=O)C4CC4)nnc3C(N)=O)c2OC)C1.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide?
The InChIKey is JAUASZAZCZUNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-3-18(29)28-10-13(11-28)33-16-6-4-5-14(20(16)32-2)24-15-9-17(25-22(31)12-7-8-12)26-27-19(15)21(23)30/h3-6,9,12-13H,1,7-8,10-11H2,2H3,(H2,23,30)(H2,24,25,26,31).
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-enoylazetidin-3-yl)oxyanilino]pyridazine-3-carboxamide is sourced from PubChem (CID 178104044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).