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

C20H23F3N4O2 — CID 166487646

IUPAC2-[1-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESN[C@@H]1CCCC[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2c1CCOC2
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)11-5-6-13(17(28)9-11)18-14-10-29-8-7-12(14)19(27-26-18)25-16-4-2-1-3-15(16)24/h5-6,9,15-16,28H,1-4,7-8,10,24H2,(H,25,27)/t15-,16-/m1/s1
InChIKeyOMECNMMIAWJBSK-HZPDHXFCSA-N
MW408.42 g/mol
LogP3.62
Rot. Bonds3

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

2-[1-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (PubChem CID 166487646) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[1-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[1-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
PubChem CID166487646
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name2-[1-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
SMILESN[C@@H]1CCCC[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2c1CCOC2
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)11-5-6-13(17(28)9-11)18-14-10-29-8-7-12(14)19(27-26-18)25-16-4-2-1-3-15(16)24/h5-6,9,15-16,28H,1-4,7-8,10,24H2,(H,25,27)/t15-,16-/m1/s1
InChIKeyOMECNMMIAWJBSK-HZPDHXFCSA-N
XLogP3.62
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[(1R,2R)-2-aminocyclohexyl]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-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[1-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol (CID 166487646) is 2-[1-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[1-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[1-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is N[C@@H]1CCCC[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2O)c2c1CCOC2.
What is the InChIKey of 2-[1-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
The InChIKey is OMECNMMIAWJBSK-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c21-20(22,23)11-5-6-13(17(28)9-11)18-14-10-29-8-7-12(14)19(27-26-18)25-16-4-2-1-3-15(16)24/h5-6,9,15-16,28H,1-4,7-8,10,24H2,(H,25,27)/t15-,16-/m1/s1.
What are the key properties of 2-[1-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol?
2-[1-[[(1R,2R)-2-aminocyclohexyl]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 3.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R,2R)-2-aminocyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166487646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).