1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine

C22H27F3N4O3 — CID 169230197

IUPAC1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine
SMILESCOCOc1cc(C(F)F)ccc1-c1nnc(N[C@@H]2C[C@@H](F)CN(C)C2)c2c1CCOC2
InChIInChI=1S/C22H27F3N4O3/c1-29-9-14(23)8-15(10-29)26-22-18-11-31-6-5-16(18)20(27-28-22)17-4-3-13(21(24)25)7-19(17)32-12-30-2/h3-4,7,14-15,21H,5-6,8-12H2,1-2H3,(H,26,28)/t14-,15-/m1/s1
InChIKeyMCYMVCAFILARPP-HUUCEWRRSA-N
MW452.48 g/mol
LogP3.59
Rot. Bonds7

About 1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine

1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine (PubChem CID 169230197) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine
PubChem CID169230197
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine
SMILESCOCOc1cc(C(F)F)ccc1-c1nnc(N[C@@H]2C[C@@H](F)CN(C)C2)c2c1CCOC2
InChIInChI=1S/C22H27F3N4O3/c1-29-9-14(23)8-15(10-29)26-22-18-11-31-6-5-16(18)20(27-28-22)17-4-3-13(21(24)25)7-19(17)32-12-30-2/h3-4,7,14-15,21H,5-6,8-12H2,1-2H3,(H,26,28)/t14-,15-/m1/s1
InChIKeyMCYMVCAFILARPP-HUUCEWRRSA-N
XLogP3.59
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine?
The IUPAC name of 1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine (CID 169230197) is 1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine?
The canonical SMILES for 1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine is COCOc1cc(C(F)F)ccc1-c1nnc(N[C@@H]2C[C@@H](F)CN(C)C2)c2c1CCOC2.
What is the InChIKey of 1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine?
The InChIKey is MCYMVCAFILARPP-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-29-9-14(23)8-15(10-29)26-22-18-11-31-6-5-16(18)20(27-28-22)17-4-3-13(21(24)25)7-19(17)32-12-30-2/h3-4,7,14-15,21H,5-6,8-12H2,1-2H3,(H,26,28)/t14-,15-/m1/s1.
What are the key properties of 1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine?
1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine has a molecular weight of 452.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-2-(methoxymethoxy)phenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 169230197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).