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

C21H24F4N4O2 — CID 169230466

IUPACN-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine
SMILESCOc1ccc(-c2nnc(N[C@@H]3C[C@@H](F)CN(C)C3)c3c2CCOC3)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F4N4O2/c1-29-9-12(22)7-13(10-29)26-20-17-11-31-6-5-15(17)19(27-28-20)16-4-3-14(30-2)8-18(16)21(23,24)25/h3-4,8,12-13H,5-7,9-11H2,1-2H3,(H,26,28)/t12-,13-/m1/s1
InChIKeyKTYSRQCUDXEUES-CHWSQXEVSA-N
MW440.44 g/mol
LogP3.70
Rot. Bonds4

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

N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine (PubChem CID 169230466) has the molecular formula C21H24F4N4O2 and a molecular weight of 440.44 g/mol. Its IUPAC name is N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound NameN-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine
PubChem CID169230466
Molecular FormulaC21H24F4N4O2
Molecular Weight440.44 g/mol
Exact Mass440.18
IUPAC NameN-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine
SMILESCOc1ccc(-c2nnc(N[C@@H]3C[C@@H](F)CN(C)C3)c3c2CCOC3)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F4N4O2/c1-29-9-12(22)7-13(10-29)26-20-17-11-31-6-5-15(17)19(27-28-20)16-4-3-14(30-2)8-18(16)21(23,24)25/h3-4,8,12-13H,5-7,9-11H2,1-2H3,(H,26,28)/t12-,13-/m1/s1
InChIKeyKTYSRQCUDXEUES-CHWSQXEVSA-N
XLogP3.70
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine?
The IUPAC name of N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine (CID 169230466) is N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine.
What is the SMILES notation for N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine?
The canonical SMILES for N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine is COc1ccc(-c2nnc(N[C@@H]3C[C@@H](F)CN(C)C3)c3c2CCOC3)c(C(F)(F)F)c1.
What is the InChIKey of N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine?
The InChIKey is KTYSRQCUDXEUES-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H24F4N4O2/c1-29-9-12(22)7-13(10-29)26-20-17-11-31-6-5-15(17)19(27-28-20)16-4-3-14(30-2)8-18(16)21(23,24)25/h3-4,8,12-13H,5-7,9-11H2,1-2H3,(H,26,28)/t12-,13-/m1/s1.
What are the key properties of N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine?
N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine has a molecular weight of 440.44 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-1-[4-methoxy-2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 169230466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).