trans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide

C24H19FN4O3S — CID 170036747

IUPACtrans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cnccc2c1)[C@@H]1C[C@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccccn1
InChIInChI=1S/C24H19FN4O3S/c25-17-5-7-22(33(31,32)29-23-3-1-2-9-27-23)20(12-17)19-13-21(19)24(30)28-18-6-4-16-14-26-10-8-15(16)11-18/h1-12,14,19,21H,13H2,(H,27,29)(H,28,30)/t19-,21+/m0/s1
InChIKeyOPLAJPPGCNIJOR-PZJWPPBQSA-N
MW462.51 g/mol
LogP4.31
Rot. Bonds6

About trans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide

trans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide (PubChem CID 170036747) has the molecular formula C24H19FN4O3S and a molecular weight of 462.51 g/mol. Its IUPAC name is trans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide
PubChem CID170036747
Molecular FormulaC24H19FN4O3S
Molecular Weight462.51 g/mol
Exact Mass462.12
IUPAC Nametrans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1ccc2cnccc2c1)[C@@H]1C[C@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccccn1
InChIInChI=1S/C24H19FN4O3S/c25-17-5-7-22(33(31,32)29-23-3-1-2-9-27-23)20(12-17)19-13-21(19)24(30)28-18-6-4-16-14-26-10-8-15(16)11-18/h1-12,14,19,21H,13H2,(H,27,29)(H,28,30)/t19-,21+/m0/s1
InChIKeyOPLAJPPGCNIJOR-PZJWPPBQSA-N
XLogP4.31
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide (CID 170036747) is trans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide is O=C(Nc1ccc2cnccc2c1)[C@@H]1C[C@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccccn1.
What is the InChIKey of trans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide?
The InChIKey is OPLAJPPGCNIJOR-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H19FN4O3S/c25-17-5-7-22(33(31,32)29-23-3-1-2-9-27-23)20(12-17)19-13-21(19)24(30)28-18-6-4-16-14-26-10-8-15(16)11-18/h1-12,14,19,21H,13H2,(H,27,29)(H,28,30)/t19-,21+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[5-fluoro-2-(pyridin-2-ylsulfamoyl)phenyl]-N-isoquinolin-6-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 170036747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).