(2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride

C15H17ClFN3O2 — CID 25098555

IUPAC(2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C15H16FN3O2.ClH/c16-11-5-12(6-17)19(8-11)15(21)14-4-9-1-2-13(20)3-10(9)7-18-14;/h1-3,11-12,14,18,20H,4-5,7-8H2;1H/t11-,12-,14-;/m0./s1
InChIKeyZRCQBZJDXDMKJB-RGESYUBESA-N
MW325.77 g/mol
LogP1.29
Rot. Bonds1

About (2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride

(2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride (PubChem CID 25098555) has the molecular formula C15H17ClFN3O2 and a molecular weight of 325.77 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
PubChem CID25098555
Molecular FormulaC15H17ClFN3O2
Molecular Weight325.77 g/mol
Exact Mass325.10
IUPAC Name(2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C15H16FN3O2.ClH/c16-11-5-12(6-17)19(8-11)15(21)14-4-9-1-2-13(20)3-10(9)7-18-14;/h1-3,11-12,14,18,20H,4-5,7-8H2;1H/t11-,12-,14-;/m0./s1
InChIKeyZRCQBZJDXDMKJB-RGESYUBESA-N
XLogP1.29
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The IUPAC name of (2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride (CID 25098555) is (2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The canonical SMILES for (2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride is Cl.N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1Cc2ccc(O)cc2CN1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The InChIKey is ZRCQBZJDXDMKJB-RGESYUBESA-N. The full InChI is InChI=1S/C15H16FN3O2.ClH/c16-11-5-12(6-17)19(8-11)15(21)14-4-9-1-2-13(20)3-10(9)7-18-14;/h1-3,11-12,14,18,20H,4-5,7-8H2;1H/t11-,12-,14-;/m0./s1.
What are the key properties of (2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
(2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride has a molecular weight of 325.77 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[(3S)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 25098555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).