2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

C18H18F3N3O3 — CID 167137563

IUPAC2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCC1(O)CC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2COC3)C1
InChIInChI=1S/C18H18F3N3O3/c1-17(26)5-10(6-17)22-16-13-8-27-7-12(13)15(23-24-16)11-3-2-9(4-14(11)25)18(19,20)21/h2-4,10,25-26H,5-8H2,1H3,(H,22,24)
InChIKeyDJFUDVJAHFSOIL-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.22
Rot. Bonds3

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

2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 167137563) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID167137563
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCC1(O)CC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2COC3)C1
InChIInChI=1S/C18H18F3N3O3/c1-17(26)5-10(6-17)22-16-13-8-27-7-12(13)15(23-24-16)11-3-2-9(4-14(11)25)18(19,20)21/h2-4,10,25-26H,5-8H2,1H3,(H,22,24)
InChIKeyDJFUDVJAHFSOIL-UHFFFAOYSA-N
XLogP3.22
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 167137563) is 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is CC1(O)CC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2COC3)C1.
What is the InChIKey of 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is DJFUDVJAHFSOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-17(26)5-10(6-17)22-16-13-8-27-7-12(13)15(23-24-16)11-3-2-9(4-14(11)25)18(19,20)21/h2-4,10,25-26H,5-8H2,1H3,(H,22,24).
What are the key properties of 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 381.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167137563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).