(1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol

C17H18F3N3O3 — CID 155284557

IUPAC(1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@H]2CC[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C17H18F3N3O3/c1-8-6-9(17(18,19)20)7-13(25)15(8)10-3-5-14(23-22-10)21-11-2-4-12(24)16(11)26/h3,5-7,11-12,16,24-26H,2,4H2,1H3,(H,21,23)/t11-,12-,16+/m0/s1
InChIKeyYSOQZJSRLMVSLO-MQIPJXDCSA-N
MW369.34 g/mol
LogP2.47
Rot. Bonds3

About (1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol

(1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol (PubChem CID 155284557) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is (1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol
PubChem CID155284557
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name(1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@H]2CC[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C17H18F3N3O3/c1-8-6-9(17(18,19)20)7-13(25)15(8)10-3-5-14(23-22-10)21-11-2-4-12(24)16(11)26/h3,5-7,11-12,16,24-26H,2,4H2,1H3,(H,21,23)/t11-,12-,16+/m0/s1
InChIKeyYSOQZJSRLMVSLO-MQIPJXDCSA-N
XLogP2.47
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol (CID 155284557) is (1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(N[C@H]2CC[C@H](O)[C@@H]2O)nn1.
What is the InChIKey of (1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol?
The InChIKey is YSOQZJSRLMVSLO-MQIPJXDCSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-8-6-9(17(18,19)20)7-13(25)15(8)10-3-5-14(23-22-10)21-11-2-4-12(24)16(11)26/h3,5-7,11-12,16,24-26H,2,4H2,1H3,(H,21,23)/t11-,12-,16+/m0/s1.
What are the key properties of (1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol has a molecular weight of 369.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 155284557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).