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

C17H20FN3O — CID 134695491

IUPAC(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1ccc(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1F
InChIInChI=1S/C17H20FN3O/c1-12-2-3-13(6-16(12)18)9-21-10-14(17(22)11-21)7-15-8-19-4-5-20-15/h2-6,8,14,17,22H,7,9-11H2,1H3/t14-,17-/m1/s1
InChIKeyCLVSOUPDBMEDKN-RHSMWYFYSA-N
MW301.37 g/mol
LogP1.96
Rot. Bonds4

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

(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134695491) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134695491
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCc1ccc(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1F
InChIInChI=1S/C17H20FN3O/c1-12-2-3-13(6-16(12)18)9-21-10-14(17(22)11-21)7-15-8-19-4-5-20-15/h2-6,8,14,17,22H,7,9-11H2,1H3/t14-,17-/m1/s1
InChIKeyCLVSOUPDBMEDKN-RHSMWYFYSA-N
XLogP1.96
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.96
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-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134695491) is (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is Cc1ccc(CN2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1F.
What is the InChIKey of (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is CLVSOUPDBMEDKN-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-12-2-3-13(6-16(12)18)9-21-10-14(17(22)11-21)7-15-8-19-4-5-20-15/h2-6,8,14,17,22H,7,9-11H2,1H3/t14-,17-/m1/s1.
What are the key properties of (3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(3-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 301.37 g/mol, XLogP of 1.96, 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-fluoro-4-methylphenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134695491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).