3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

C20H23F3N4O2 — CID 167137603

IUPAC3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1nnc(N[C@@H]2CCCN(C)C2)c2c1COC2
InChIInChI=1S/C20H23F3N4O2/c1-11-6-12(20(21,22)23)7-16(28)17(11)18-14-9-29-10-15(14)19(26-25-18)24-13-4-3-5-27(2)8-13/h6-7,13,28H,3-5,8-10H2,1-2H3,(H,24,26)/t13-/m1/s1
InChIKeySWSSWAYRJVZXIU-CYBMUJFWSA-N
MW408.42 g/mol
LogP3.71
Rot. Bonds3

About 3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 167137603) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID167137603
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1nnc(N[C@@H]2CCCN(C)C2)c2c1COC2
InChIInChI=1S/C20H23F3N4O2/c1-11-6-12(20(21,22)23)7-16(28)17(11)18-14-9-29-10-15(14)19(26-25-18)24-13-4-3-5-27(2)8-13/h6-7,13,28H,3-5,8-10H2,1-2H3,(H,24,26)/t13-/m1/s1
InChIKeySWSSWAYRJVZXIU-CYBMUJFWSA-N
XLogP3.71
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 167137603) is 3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1nnc(N[C@@H]2CCCN(C)C2)c2c1COC2.
What is the InChIKey of 3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is SWSSWAYRJVZXIU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-11-6-12(20(21,22)23)7-16(28)17(11)18-14-9-29-10-15(14)19(26-25-18)24-13-4-3-5-27(2)8-13/h6-7,13,28H,3-5,8-10H2,1-2H3,(H,24,26)/t13-/m1/s1.
What are the key properties of 3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 408.42 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167137603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).