2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

C20H23F3N4O — CID 164544823

IUPAC2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCC3)C1
InChIInChI=1S/C20H23F3N4O/c1-27-9-3-4-13(11-27)24-19-15-6-2-5-14(15)18(25-26-19)16-8-7-12(10-17(16)28)20(21,22)23/h7-8,10,13,28H,2-6,9,11H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyRNMZAJDQUZRCLD-CYBMUJFWSA-N
MW392.43 g/mol
LogP3.86
Rot. Bonds3

About 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 164544823) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID164544823
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCC3)C1
InChIInChI=1S/C20H23F3N4O/c1-27-9-3-4-13(11-27)24-19-15-6-2-5-14(15)18(25-26-19)16-8-7-12(10-17(16)28)20(21,22)23/h7-8,10,13,28H,2-6,9,11H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyRNMZAJDQUZRCLD-CYBMUJFWSA-N
XLogP3.86
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol with MolForge

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Related Compounds

(R)-2-(6-((1-Ethylpiperidin-3-yl)amino)pyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
CID 155284649
US11208399, Example 4
CID 155284580
US11208399, Example 53
CID 155284733
2-{6-[2-(8-Aza-bicyclo[3.2.1]oct-8-yl)-ethylamino]-4-methyl-pyridazin-3-yl}-phenol
CID 135525247
5-Fluoro-2-{6-[methyl-(2,2,6,6-tetramethyl-piperidin-4-yl)-amino]-pyridazin-3-yl}-phenol
CID 136253018
3-Hydroxy-4-(6-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)benzonitrile
CID 136253042
US11208399, Example 48
CID 155284639
US11208399, Example 12
CID 155284666
US11208399, Example 6
CID 155284686
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 164544821
2-[6-(2-Diethylamino-2-methyl-propylamino)-4-methyl-pyridazin-3-yl]-phenol
CID 135795216
2-[6-[(3-Hydroxy-3-methylcyclobutyl)amino]-5-(trifluoromethyl)pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284532

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 164544823) is 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCC3)C1.
What is the InChIKey of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is RNMZAJDQUZRCLD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-27-9-3-4-13(11-27)24-19-15-6-2-5-14(15)18(25-26-19)16-8-7-12(10-17(16)28)20(21,22)23/h7-8,10,13,28H,2-6,9,11H2,1H3,(H,24,26)/t13-/m1/s1.
What are the key properties of 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 392.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 164544823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).