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

C20H23F3N4O3 — CID 166487660

IUPAC2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)(F)F)cc3O)c3c2COCC3)C1
InChIInChI=1S/C20H23F3N4O3/c1-27-7-2-3-12(10-27)24-19-16-11-29-8-6-14(16)18(25-26-19)15-5-4-13(9-17(15)28)30-20(21,22)23/h4-5,9,12,28H,2-3,6-8,10-11H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeyFXPJPSMWKZLZKP-GFCCVEGCSA-N
MW424.42 g/mol
LogP3.33
Rot. Bonds4

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

2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol (PubChem CID 166487660) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
PubChem CID166487660
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)(F)F)cc3O)c3c2COCC3)C1
InChIInChI=1S/C20H23F3N4O3/c1-27-7-2-3-12(10-27)24-19-16-11-29-8-6-14(16)18(25-26-19)15-5-4-13(9-17(15)28)30-20(21,22)23/h4-5,9,12,28H,2-3,6-8,10-11H2,1H3,(H,24,26)/t12-/m1/s1
InChIKeyFXPJPSMWKZLZKP-GFCCVEGCSA-N
XLogP3.33
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The IUPAC name of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol (CID 166487660) is 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol is CN1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)(F)F)cc3O)c3c2COCC3)C1.
What is the InChIKey of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
The InChIKey is FXPJPSMWKZLZKP-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-27-7-2-3-12(10-27)24-19-16-11-29-8-6-14(16)18(25-26-19)15-5-4-13(9-17(15)28)30-20(21,22)23/h4-5,9,12,28H,2-3,6-8,10-11H2,1H3,(H,24,26)/t12-/m1/s1.
What are the key properties of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol?
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol has a molecular weight of 424.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol is sourced from PubChem (CID 166487660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).