(1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol

C20H19F3N4O3 — CID 174307424

IUPAC(1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@H]2CCC[C@H](O)[C@@H]2O)c2cnccc12
InChIInChI=1S/C20H19F3N4O3/c21-20(22,23)10-4-5-12(16(29)8-10)17-11-6-7-24-9-13(11)19(27-26-17)25-14-2-1-3-15(28)18(14)30/h4-9,14-15,18,28-30H,1-3H2,(H,25,27)/t14-,15-,18+/m0/s1
InChIKeyLEWWYHNUBWPOHN-RLFYNMQTSA-N
MW420.39 g/mol
LogP3.10
Rot. Bonds3

About (1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol

(1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol (PubChem CID 174307424) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is (1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol
PubChem CID174307424
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name(1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@H]2CCC[C@H](O)[C@@H]2O)c2cnccc12
InChIInChI=1S/C20H19F3N4O3/c21-20(22,23)10-4-5-12(16(29)8-10)17-11-6-7-24-9-13(11)19(27-26-17)25-14-2-1-3-15(28)18(14)30/h4-9,14-15,18,28-30H,1-3H2,(H,25,27)/t14-,15-,18+/m0/s1
InChIKeyLEWWYHNUBWPOHN-RLFYNMQTSA-N
XLogP3.10
TPSA111.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of (1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol (CID 174307424) is (1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for (1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol is Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@H]2CCC[C@H](O)[C@@H]2O)c2cnccc12.
What is the InChIKey of (1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol?
The InChIKey is LEWWYHNUBWPOHN-RLFYNMQTSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c21-20(22,23)10-4-5-12(16(29)8-10)17-11-6-7-24-9-13(11)19(27-26-17)25-14-2-1-3-15(28)18(14)30/h4-9,14-15,18,28-30H,1-3H2,(H,25,27)/t14-,15-,18+/m0/s1.
What are the key properties of (1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol?
(1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol has a molecular weight of 420.39 g/mol, XLogP of 3.10, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 174307424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).