(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C16H17F2N3O — CID 134695903

IUPAC(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2c(F)cccc2F)C[C@H]1Cc1cnccn1
InChIInChI=1S/C16H17F2N3O/c17-14-2-1-3-15(18)13(14)9-21-8-11(16(22)10-21)6-12-7-19-4-5-20-12/h1-5,7,11,16,22H,6,8-10H2/t11-,16-/m1/s1
InChIKeyVPTRXCBBOMMMED-BDJLRTHQSA-N
MW305.33 g/mol
LogP1.79
Rot. Bonds4

About (3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134695903) has the molecular formula C16H17F2N3O and a molecular weight of 305.33 g/mol. Its IUPAC name is (3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134695903
Molecular FormulaC16H17F2N3O
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2c(F)cccc2F)C[C@H]1Cc1cnccn1
InChIInChI=1S/C16H17F2N3O/c17-14-2-1-3-15(18)13(14)9-21-8-11(16(22)10-21)6-12-7-19-4-5-20-12/h1-5,7,11,16,22H,6,8-10H2/t11-,16-/m1/s1
InChIKeyVPTRXCBBOMMMED-BDJLRTHQSA-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-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134695903) is (3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(Cc2c(F)cccc2F)C[C@H]1Cc1cnccn1.
What is the InChIKey of (3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is VPTRXCBBOMMMED-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H17F2N3O/c17-14-2-1-3-15(18)13(14)9-21-8-11(16(22)10-21)6-12-7-19-4-5-20-12/h1-5,7,11,16,22H,6,8-10H2/t11-,16-/m1/s1.
What are the key properties of (3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(2,6-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-[(2,6-difluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134695903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).