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

C21H25F3N4O2 — CID 169230532

IUPAC1-[2-(difluoromethyl)-4-methoxyphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-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)c1
InChIInChI=1S/C21H25F3N4O2/c1-28-9-12(22)7-13(10-28)25-21-18-11-30-6-5-16(18)19(26-27-21)15-4-3-14(29-2)8-17(15)20(23)24/h3-4,8,12-13,20H,5-7,9-11H2,1-2H3,(H,25,27)/t12-,13-/m1/s1
InChIKeyCUBPFESDKCZORC-CHWSQXEVSA-N
MW422.45 g/mol
LogP3.62
Rot. Bonds5

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

1-[2-(difluoromethyl)-4-methoxyphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine (PubChem CID 169230532) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-methoxyphenyl]-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-methoxyphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine
PubChem CID169230532
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name1-[2-(difluoromethyl)-4-methoxyphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-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)c1
InChIInChI=1S/C21H25F3N4O2/c1-28-9-12(22)7-13(10-28)25-21-18-11-30-6-5-16(18)19(26-27-21)15-4-3-14(29-2)8-17(15)20(23)24/h3-4,8,12-13,20H,5-7,9-11H2,1-2H3,(H,25,27)/t12-,13-/m1/s1
InChIKeyCUBPFESDKCZORC-CHWSQXEVSA-N
XLogP3.62
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-methoxyphenyl]-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-methoxyphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine (CID 169230532) is 1-[2-(difluoromethyl)-4-methoxyphenyl]-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-methoxyphenyl]-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-methoxyphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-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)c1.
What is the InChIKey of 1-[2-(difluoromethyl)-4-methoxyphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine?
The InChIKey is CUBPFESDKCZORC-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-28-9-12(22)7-13(10-28)25-21-18-11-30-6-5-16(18)19(26-27-21)15-4-3-14(29-2)8-17(15)20(23)24/h3-4,8,12-13,20H,5-7,9-11H2,1-2H3,(H,25,27)/t12-,13-/m1/s1.
What are the key properties of 1-[2-(difluoromethyl)-4-methoxyphenyl]-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-amine?
1-[2-(difluoromethyl)-4-methoxyphenyl]-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 422.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-methoxyphenyl]-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 169230532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).