[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol

C15H17F3N4O — CID 120581443

IUPAC[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@H]2CO)cn1
InChIInChI=1S/C15H17F3N4O/c1-21-6-10(5-19-21)12-8-22(7-11(12)9-23)14-4-2-3-13(20-14)15(16,17)18/h2-6,11-12,23H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyFUTRAUUGORGGSA-RYUDHWBXSA-N
MW326.32 g/mol
LogP2.05
Rot. Bonds3

About [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol

[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol (PubChem CID 120581443) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
PubChem CID120581443
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@H]2CO)cn1
InChIInChI=1S/C15H17F3N4O/c1-21-6-10(5-19-21)12-8-22(7-11(12)9-23)14-4-2-3-13(20-14)15(16,17)18/h2-6,11-12,23H,7-9H2,1H3/t11-,12-/m0/s1
InChIKeyFUTRAUUGORGGSA-RYUDHWBXSA-N
XLogP2.05
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol (CID 120581443) is [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol is Cn1cc([C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@H]2CO)cn1.
What is the InChIKey of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol?
The InChIKey is FUTRAUUGORGGSA-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-21-6-10(5-19-21)12-8-22(7-11(12)9-23)14-4-2-3-13(20-14)15(16,17)18/h2-6,11-12,23H,7-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol?
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol has a molecular weight of 326.32 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 120581443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).