6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile

C16H12F3N3O2 — CID 90186865

IUPAC6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1nccc2cc(N3C(=O)CC[C@H]3[C@H](O)C(F)(F)F)ccc12
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)15(24)13-3-4-14(23)22(13)10-1-2-11-9(7-10)5-6-21-12(11)8-20/h1-2,5-7,13,15,24H,3-4H2/t13-,15-/m0/s1
InChIKeySSERKMVHDHDJKA-ZFWWWQNUSA-N
MW335.29 g/mol
LogP2.53
Rot. Bonds2

About 6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile

6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile (PubChem CID 90186865) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile
PubChem CID90186865
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1nccc2cc(N3C(=O)CC[C@H]3[C@H](O)C(F)(F)F)ccc12
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)15(24)13-3-4-14(23)22(13)10-1-2-11-9(7-10)5-6-21-12(11)8-20/h1-2,5-7,13,15,24H,3-4H2/t13-,15-/m0/s1
InChIKeySSERKMVHDHDJKA-ZFWWWQNUSA-N
XLogP2.53
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile (CID 90186865) is 6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile is N#Cc1nccc2cc(N3C(=O)CC[C@H]3[C@H](O)C(F)(F)F)ccc12.
What is the InChIKey of 6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile?
The InChIKey is SSERKMVHDHDJKA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-16(18,19)15(24)13-3-4-14(23)22(13)10-1-2-11-9(7-10)5-6-21-12(11)8-20/h1-2,5-7,13,15,24H,3-4H2/t13-,15-/m0/s1.
What are the key properties of 6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile?
6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile has a molecular weight of 335.29 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 90186865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).