[(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol

C12H16F3N3O3 — CID 138033552

IUPAC[(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol
SMILESCO[C@@H]1C[C@@H](CO)N(c2ccc(OCC(F)(F)F)nn2)C1
InChIInChI=1S/C12H16F3N3O3/c1-20-9-4-8(6-19)18(5-9)10-2-3-11(17-16-10)21-7-12(13,14)15/h2-3,8-9,19H,4-7H2,1H3/t8-,9+/m0/s1
InChIKeyDNMUJLUGNACYBS-DTWKUNHWSA-N
MW307.27 g/mol
LogP1.00
Rot. Bonds5

About [(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol

[(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol (PubChem CID 138033552) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is [(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol
PubChem CID138033552
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name[(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol
SMILESCO[C@@H]1C[C@@H](CO)N(c2ccc(OCC(F)(F)F)nn2)C1
InChIInChI=1S/C12H16F3N3O3/c1-20-9-4-8(6-19)18(5-9)10-2-3-11(17-16-10)21-7-12(13,14)15/h2-3,8-9,19H,4-7H2,1H3/t8-,9+/m0/s1
InChIKeyDNMUJLUGNACYBS-DTWKUNHWSA-N
XLogP1.00
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol (CID 138033552) is [(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol is CO[C@@H]1C[C@@H](CO)N(c2ccc(OCC(F)(F)F)nn2)C1.
What is the InChIKey of [(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol?
The InChIKey is DNMUJLUGNACYBS-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-20-9-4-8(6-19)18(5-9)10-2-3-11(17-16-10)21-7-12(13,14)15/h2-3,8-9,19H,4-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of [(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol?
[(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol has a molecular weight of 307.27 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 138033552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).