2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol

C20H23F3N4O2 — CID 167137573

IUPAC2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCOC3)C1
InChIInChI=1S/C20H23F3N4O2/c1-27-7-2-3-13(10-27)24-19-14-6-8-29-11-16(14)18(25-26-19)15-5-4-12(9-17(15)28)20(21,22)23/h4-5,9,13,28H,2-3,6-8,10-11H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyNFBUSKMRJMSHOT-CYBMUJFWSA-N
MW408.42 g/mol
LogP3.45
Rot. Bonds3

About 2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol

2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (PubChem CID 167137573) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
PubChem CID167137573
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCOC3)C1
InChIInChI=1S/C20H23F3N4O2/c1-27-7-2-3-13(10-27)24-19-14-6-8-29-11-16(14)18(25-26-19)15-5-4-12(9-17(15)28)20(21,22)23/h4-5,9,13,28H,2-3,6-8,10-11H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyNFBUSKMRJMSHOT-CYBMUJFWSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (CID 167137573) is 2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3c2CCOC3)C1.
What is the InChIKey of 2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The InChIKey is NFBUSKMRJMSHOT-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-27-7-2-3-13(10-27)24-19-14-6-8-29-11-16(14)18(25-26-19)15-5-4-12(9-17(15)28)20(21,22)23/h4-5,9,13,28H,2-3,6-8,10-11H2,1H3,(H,24,26)/t13-/m1/s1.
What are the key properties of 2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol has a molecular weight of 408.42 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 167137573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).