2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol

C21H23F3N4O3 — CID 170260047

IUPAC2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
SMILESCC(CO)N1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3occc23)C1
InChIInChI=1S/C21H23F3N4O3/c1-12(11-29)28-7-2-3-14(10-28)25-20-16-6-8-31-19(16)18(26-27-20)15-5-4-13(9-17(15)30)21(22,23)24/h4-6,8-9,12,14,29-30H,2-3,7,10-11H2,1H3,(H,25,27)/t12?,14-/m1/s1
InChIKeyMJRRWLHHSWYSKM-TYZXPVIJSA-N
MW436.43 g/mol
LogP3.87
Rot. Bonds5

About 2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol

2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol (PubChem CID 170260047) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
PubChem CID170260047
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
SMILESCC(CO)N1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3occc23)C1
InChIInChI=1S/C21H23F3N4O3/c1-12(11-29)28-7-2-3-14(10-28)25-20-16-6-8-31-19(16)18(26-27-20)15-5-4-13(9-17(15)30)21(22,23)24/h4-6,8-9,12,14,29-30H,2-3,7,10-11H2,1H3,(H,25,27)/t12?,14-/m1/s1
InChIKeyMJRRWLHHSWYSKM-TYZXPVIJSA-N
XLogP3.87
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(1-methylpiperidin-3-yl)amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170157149
N-[8-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-2-yl]-2-piperidin-1-ylacetamide
CID 170259914
2-[6-[[1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)pyridin-3-ol
CID 170259546
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-[4-[[1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)pyridin-3-ol
CID 170259221
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259637
2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 170260018
2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166460017
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852412
2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171852750
N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]furo[2,3-d]pyridazin-7-amine
CID 174266249

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol (CID 170260047) is 2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol is CC(CO)N1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3occc23)C1.
What is the InChIKey of 2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol?
The InChIKey is MJRRWLHHSWYSKM-TYZXPVIJSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-12(11-29)28-7-2-3-14(10-28)25-20-16-6-8-31-19(16)18(26-27-20)15-5-4-13(9-17(15)30)21(22,23)24/h4-6,8-9,12,14,29-30H,2-3,7,10-11H2,1H3,(H,25,27)/t12?,14-/m1/s1.
What are the key properties of 2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol has a molecular weight of 436.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 170260047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).