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

C16H17ClFN3O — CID 134697335

IUPAC(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(Cl)cc2F)C[C@H]1Cc1cnccn1
InChIInChI=1S/C16H17ClFN3O/c17-13-2-1-11(15(18)6-13)8-21-9-12(16(22)10-21)5-14-7-19-3-4-20-14/h1-4,6-7,12,16,22H,5,8-10H2/t12-,16-/m1/s1
InChIKeyCUTYJCITOCJRGH-MLGOLLRUSA-N
MW321.78 g/mol
LogP2.30
Rot. Bonds4

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

(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 134697335) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID134697335
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2ccc(Cl)cc2F)C[C@H]1Cc1cnccn1
InChIInChI=1S/C16H17ClFN3O/c17-13-2-1-11(15(18)6-13)8-21-9-12(16(22)10-21)5-14-7-19-3-4-20-14/h1-4,6-7,12,16,22H,5,8-10H2/t12-,16-/m1/s1
InChIKeyCUTYJCITOCJRGH-MLGOLLRUSA-N
XLogP2.30
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 134697335) is (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(Cc2ccc(Cl)cc2F)C[C@H]1Cc1cnccn1.
What is the InChIKey of (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is CUTYJCITOCJRGH-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c17-13-2-1-11(15(18)6-13)8-21-9-12(16(22)10-21)5-14-7-19-3-4-20-14/h1-4,6-7,12,16,22H,5,8-10H2/t12-,16-/m1/s1.
What are the key properties of (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 321.78 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134697335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).