6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

C22H19F3N4O3 — CID 174223729

IUPAC6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCC(Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)F)CC3)cc12)c1cccc2c(F)coc12
InChIInChI=1S/C22H19F3N4O3/c1-11(12-4-3-5-13-16(23)10-32-18(12)13)26-19-15-9-29(22(6-7-22)21(24)25)17(30)8-14(15)20(31)28(2)27-19/h3-5,8-11,21H,6-7H2,1-2H3,(H,26,27)
InChIKeyLRJLEFFTZILBEE-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.91
Rot. Bonds5

About 6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione

6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (PubChem CID 174223729) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.

Molecular Properties

Compound Name6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
PubChem CID174223729
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
SMILESCC(Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)F)CC3)cc12)c1cccc2c(F)coc12
InChIInChI=1S/C22H19F3N4O3/c1-11(12-4-3-5-13-16(23)10-32-18(12)13)26-19-15-9-29(22(6-7-22)21(24)25)17(30)8-14(15)20(31)28(2)27-19/h3-5,8-11,21H,6-7H2,1-2H3,(H,26,27)
InChIKeyLRJLEFFTZILBEE-UHFFFAOYSA-N
XLogP3.91
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione (CID 174223729) is 6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione.
What is the SMILES notation for 6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is CC(Nc1nn(C)c(=O)c2cc(=O)n(C3(C(F)F)CC3)cc12)c1cccc2c(F)coc12.
What is the InChIKey of 6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
The InChIKey is LRJLEFFTZILBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-11(12-4-3-5-13-16(23)10-32-18(12)13)26-19-15-9-29(22(6-7-22)21(24)25)17(30)8-14(15)20(31)28(2)27-19/h3-5,8-11,21H,6-7H2,1-2H3,(H,26,27).
What are the key properties of 6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione?
6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione has a molecular weight of 444.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)cyclopropyl]-4-[1-(3-fluoro-1-benzofuran-7-yl)ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione is sourced from PubChem (CID 174223729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).