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

C20H23ClF3N3O3 — CID 166487630

IUPAC2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride
SMILESCl.Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2c1CCOC2
InChIInChI=1S/C20H22F3N3O3.ClH/c21-20(22,23)11-5-6-13(17(28)9-11)18-12-7-8-29-10-14(12)19(26-25-18)24-15-3-1-2-4-16(15)27;/h5-6,9,15-16,27-28H,1-4,7-8,10H2,(H,24,26);1H/t15-,16-;/m1./s1
InChIKeyYRNDSQHLEFZLRW-QNBGGDODSA-N
MW445.87 g/mol
LogP4.08
Rot. Bonds3

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

2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride (PubChem CID 166487630) has the molecular formula C20H23ClF3N3O3 and a molecular weight of 445.87 g/mol. Its IUPAC name is 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride
PubChem CID166487630
Molecular FormulaC20H23ClF3N3O3
Molecular Weight445.87 g/mol
Exact Mass445.14
IUPAC Name2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride
SMILESCl.Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2c1CCOC2
InChIInChI=1S/C20H22F3N3O3.ClH/c21-20(22,23)11-5-6-13(17(28)9-11)18-12-7-8-29-10-14(12)19(26-25-18)24-15-3-1-2-4-16(15)27;/h5-6,9,15-16,27-28H,1-4,7-8,10H2,(H,24,26);1H/t15-,16-;/m1./s1
InChIKeyYRNDSQHLEFZLRW-QNBGGDODSA-N
XLogP4.08
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride (CID 166487630) is 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride is Cl.Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2c1CCOC2.
What is the InChIKey of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is YRNDSQHLEFZLRW-QNBGGDODSA-N. The full InChI is InChI=1S/C20H22F3N3O3.ClH/c21-20(22,23)11-5-6-13(17(28)9-11)18-12-7-8-29-10-14(12)19(26-25-18)24-15-3-1-2-4-16(15)27;/h5-6,9,15-16,27-28H,1-4,7-8,10H2,(H,24,26);1H/t15-,16-;/m1./s1.
What are the key properties of 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride?
2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 445.87 g/mol, XLogP of 4.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 166487630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).