2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

C20H19F3N4O2 — CID 166456137

IUPAC2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@H]2CCC[C@@H](O)C2)c2cnccc12
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)11-4-5-15(17(29)8-11)18-14-6-7-24-10-16(14)19(27-26-18)25-12-2-1-3-13(28)9-12/h4-8,10,12-13,28-29H,1-3,9H2,(H,25,27)/t12-,13+/m0/s1
InChIKeyYNPDAEIZGIIQCZ-QWHCGFSZSA-N
MW404.39 g/mol
LogP4.13
Rot. Bonds3

About 2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 166456137) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID166456137
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@H]2CCC[C@@H](O)C2)c2cnccc12
InChIInChI=1S/C20H19F3N4O2/c21-20(22,23)11-4-5-15(17(29)8-11)18-14-6-7-24-10-16(14)19(27-26-18)25-12-2-1-3-13(28)9-12/h4-8,10,12-13,28-29H,1-3,9H2,(H,25,27)/t12-,13+/m0/s1
InChIKeyYNPDAEIZGIIQCZ-QWHCGFSZSA-N
XLogP4.13
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 166456137) is 2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@H]2CCC[C@@H](O)C2)c2cnccc12.
What is the InChIKey of 2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is YNPDAEIZGIIQCZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c21-20(22,23)11-4-5-15(17(29)8-11)18-14-6-7-24-10-16(14)19(27-26-18)25-12-2-1-3-13(28)9-12/h4-8,10,12-13,28-29H,1-3,9H2,(H,25,27)/t12-,13+/m0/s1.
What are the key properties of 2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 404.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S,3R)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 166456137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).