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

C17H15F3N4O3 — CID 166456146

IUPAC(2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)9-1-2-12(14(27)5-9)15-11-3-4-21-7-13(11)16(24-23-15)22-6-10(26)8-25/h1-5,7,10,25-27H,6,8H2,(H,22,24)/t10-/m0/s1
InChIKeyWQETVLNTXJSHCI-JTQLQIEISA-N
MW380.33 g/mol
LogP2.18
Rot. Bonds5

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

(2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol (PubChem CID 166456146) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is (2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
PubChem CID166456146
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name(2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol
SMILESOC[C@@H](O)CNc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)9-1-2-12(14(27)5-9)15-11-3-4-21-7-13(11)16(24-23-15)22-6-10(26)8-25/h1-5,7,10,25-27H,6,8H2,(H,22,24)/t10-/m0/s1
InChIKeyWQETVLNTXJSHCI-JTQLQIEISA-N
XLogP2.18
TPSA111.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol (CID 166456146) is (2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol is OC[C@@H](O)CNc1nnc(-c2ccc(C(F)(F)F)cc2O)c2ccncc12.
What is the InChIKey of (2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol?
The InChIKey is WQETVLNTXJSHCI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F3N4O3/c18-17(19,20)9-1-2-12(14(27)5-9)15-11-3-4-21-7-13(11)16(24-23-15)22-6-10(26)8-25/h1-5,7,10,25-27H,6,8H2,(H,22,24)/t10-/m0/s1.
What are the key properties of (2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol?
(2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol has a molecular weight of 380.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 166456146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).