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

C21H25F3N4O — CID 169230435

IUPAC1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine
SMILESCc1ccc(-c2nnc(N[C@@H]3C[C@@H](F)CN(C)C3)c3c2CCOC3)c(C(F)F)c1
InChIInChI=1S/C21H25F3N4O/c1-12-3-4-15(17(7-12)20(23)24)19-16-5-6-29-11-18(16)21(27-26-19)25-14-8-13(22)9-28(2)10-14/h3-4,7,13-14,20H,5-6,8-11H2,1-2H3,(H,25,27)/t13-,14-/m1/s1
InChIKeyDQGDSSDQMSDOIW-ZIAGYGMSSA-N
MW406.45 g/mol
LogP3.92
Rot. Bonds4

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

1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine (PubChem CID 169230435) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine
PubChem CID169230435
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine
SMILESCc1ccc(-c2nnc(N[C@@H]3C[C@@H](F)CN(C)C3)c3c2CCOC3)c(C(F)F)c1
InChIInChI=1S/C21H25F3N4O/c1-12-3-4-15(17(7-12)20(23)24)19-16-5-6-29-11-18(16)21(27-26-19)25-14-8-13(22)9-28(2)10-14/h3-4,7,13-14,20H,5-6,8-11H2,1-2H3,(H,25,27)/t13-,14-/m1/s1
InChIKeyDQGDSSDQMSDOIW-ZIAGYGMSSA-N
XLogP3.92
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-methylphenyl]-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-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine (CID 169230435) is 1-[2-(difluoromethyl)-4-methylphenyl]-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-[2-(difluoromethyl)-4-methylphenyl]-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-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine is Cc1ccc(-c2nnc(N[C@@H]3C[C@@H](F)CN(C)C3)c3c2CCOC3)c(C(F)F)c1.
What is the InChIKey of 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine?
The InChIKey is DQGDSSDQMSDOIW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H25F3N4O/c1-12-3-4-15(17(7-12)20(23)24)19-16-5-6-29-11-18(16)21(27-26-19)25-14-8-13(22)9-28(2)10-14/h3-4,7,13-14,20H,5-6,8-11H2,1-2H3,(H,25,27)/t13-,14-/m1/s1.
What are the key properties of 1-[2-(difluoromethyl)-4-methylphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine?
1-[2-(difluoromethyl)-4-methylphenyl]-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 406.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-methylphenyl]-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 169230435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).