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

C20H22F4N4O2 — CID 167138201

IUPAC3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(C(F)(F)F)cc3F)c3c2CCOC3)C1
InChIInChI=1S/C20H22F4N4O2/c1-28-5-2-3-12(9-28)25-19-13-4-6-30-10-14(13)18(26-27-19)17-15(21)7-11(8-16(17)29)20(22,23)24/h7-8,12,29H,2-6,9-10H2,1H3,(H,25,27)/t12-/m1/s1
InChIKeySEPXXONBLGWIHR-GFCCVEGCSA-N
MW426.41 g/mol
LogP3.59
Rot. Bonds3

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

3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (PubChem CID 167138201) has the molecular formula C20H22F4N4O2 and a molecular weight of 426.41 g/mol. Its IUPAC name is 3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
PubChem CID167138201
Molecular FormulaC20H22F4N4O2
Molecular Weight426.41 g/mol
Exact Mass426.17
IUPAC Name3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3c(O)cc(C(F)(F)F)cc3F)c3c2CCOC3)C1
InChIInChI=1S/C20H22F4N4O2/c1-28-5-2-3-12(9-28)25-19-13-4-6-30-10-14(13)18(26-27-19)17-15(21)7-11(8-16(17)29)20(22,23)24/h7-8,12,29H,2-6,9-10H2,1H3,(H,25,27)/t12-/m1/s1
InChIKeySEPXXONBLGWIHR-GFCCVEGCSA-N
XLogP3.59
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (CID 167138201) is 3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Nc2nnc(-c3c(O)cc(C(F)(F)F)cc3F)c3c2CCOC3)C1.
What is the InChIKey of 3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The InChIKey is SEPXXONBLGWIHR-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22F4N4O2/c1-28-5-2-3-12(9-28)25-19-13-4-6-30-10-14(13)18(26-27-19)17-15(21)7-11(8-16(17)29)20(22,23)24/h7-8,12,29H,2-6,9-10H2,1H3,(H,25,27)/t12-/m1/s1.
What are the key properties of 3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol has a molecular weight of 426.41 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167138201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).