(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C16H17F2N3O — CID 134696294

IUPAC(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1Cc1cnccn1
InChIInChI=1S/C16H17F2N3O/c17-14-2-1-11(5-15(14)18)8-21-9-12(16(22)10-21)6-13-7-19-3-4-20-13/h1-5,7,12,16,22H,6,8-10H2/t12-,16-/m1/s1
InChIKeyLZEGTARBTQCUMS-MLGOLLRUSA-N
MW305.33 g/mol
LogP1.79
Rot. Bonds4

About (3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134696294) has the molecular formula C16H17F2N3O and a molecular weight of 305.33 g/mol. Its IUPAC name is (3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134696294
Molecular FormulaC16H17F2N3O
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1Cc1cnccn1
InChIInChI=1S/C16H17F2N3O/c17-14-2-1-11(5-15(14)18)8-21-9-12(16(22)10-21)6-13-7-19-3-4-20-13/h1-5,7,12,16,22H,6,8-10H2/t12-,16-/m1/s1
InChIKeyLZEGTARBTQCUMS-MLGOLLRUSA-N
XLogP1.79
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134696294) is (3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1Cc1cnccn1.
What is the InChIKey of (3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is LZEGTARBTQCUMS-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H17F2N3O/c17-14-2-1-11(5-15(14)18)8-21-9-12(16(22)10-21)6-13-7-19-3-4-20-13/h1-5,7,12,16,22H,6,8-10H2/t12-,16-/m1/s1.
What are the key properties of (3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 305.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134696294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).