5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol

C20H24F2N4O3 — CID 166487604

IUPAC5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)F)cc3O)c3c2COCC3)C1
InChIInChI=1S/C20H24F2N4O3/c1-26-7-2-3-12(10-26)23-19-16-11-28-8-6-14(16)18(24-25-19)15-5-4-13(9-17(15)27)29-20(21)22/h4-5,9,12,20,27H,2-3,6-8,10-11H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyYDVBNGSRLBGICY-GFCCVEGCSA-N
MW406.43 g/mol
LogP3.03
Rot. Bonds5

About 5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol

5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol (PubChem CID 166487604) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
PubChem CID166487604
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)F)cc3O)c3c2COCC3)C1
InChIInChI=1S/C20H24F2N4O3/c1-26-7-2-3-12(10-26)23-19-16-11-28-8-6-14(16)18(24-25-19)15-5-4-13(9-17(15)27)29-20(21)22/h4-5,9,12,20,27H,2-3,6-8,10-11H2,1H3,(H,23,25)/t12-/m1/s1
InChIKeyYDVBNGSRLBGICY-GFCCVEGCSA-N
XLogP3.03
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol (CID 166487604) is 5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol is CN1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)F)cc3O)c3c2COCC3)C1.
What is the InChIKey of 5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is YDVBNGSRLBGICY-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-26-7-2-3-12(10-26)23-19-16-11-28-8-6-14(16)18(24-25-19)15-5-4-13(9-17(15)27)29-20(21)22/h4-5,9,12,20,27H,2-3,6-8,10-11H2,1H3,(H,23,25)/t12-/m1/s1.
What are the key properties of 5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol?
5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 406.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 166487604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).