5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide

C33H34F3N3O5S — CID 70080276

IUPAC5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
SMILESCC(C)(C)C(C1=C(O)C[C@@](CCc2ccccc2)(CCC(F)(F)F)OC1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1
InChIInChI=1S/C33H34F3N3O5S/c1-31(2,3)29(24-10-7-11-25(18-24)39-45(42,43)27-13-12-23(20-37)21-38-27)28-26(40)19-32(44-30(28)41,16-17-33(34,35)36)15-14-22-8-5-4-6-9-22/h4-13,18,21,29,39-40H,14-17,19H2,1-3H3/t29?,32-/m1/s1
InChIKeyYOTGWNSINZGVIU-CUPMVOCTSA-N
MW641.71 g/mol
LogP7.36
Rot. Bonds10

About 5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide

5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide (PubChem CID 70080276) has the molecular formula C33H34F3N3O5S and a molecular weight of 641.71 g/mol. Its IUPAC name is 5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
PubChem CID70080276
Molecular FormulaC33H34F3N3O5S
Molecular Weight641.71 g/mol
Exact Mass641.22
IUPAC Name5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
SMILESCC(C)(C)C(C1=C(O)C[C@@](CCc2ccccc2)(CCC(F)(F)F)OC1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1
InChIInChI=1S/C33H34F3N3O5S/c1-31(2,3)29(24-10-7-11-25(18-24)39-45(42,43)27-13-12-23(20-37)21-38-27)28-26(40)19-32(44-30(28)41,16-17-33(34,35)36)15-14-22-8-5-4-6-9-22/h4-13,18,21,29,39-40H,14-17,19H2,1-3H3/t29?,32-/m1/s1
InChIKeyYOTGWNSINZGVIU-CUPMVOCTSA-N
XLogP7.36
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.71
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide?
The IUPAC name of 5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide (CID 70080276) is 5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide.
What is the SMILES notation for 5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide?
The canonical SMILES for 5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide is CC(C)(C)C(C1=C(O)C[C@@](CCc2ccccc2)(CCC(F)(F)F)OC1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cn2)c1.
What is the InChIKey of 5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide?
The InChIKey is YOTGWNSINZGVIU-CUPMVOCTSA-N. The full InChI is InChI=1S/C33H34F3N3O5S/c1-31(2,3)29(24-10-7-11-25(18-24)39-45(42,43)27-13-12-23(20-37)21-38-27)28-26(40)19-32(44-30(28)41,16-17-33(34,35)36)15-14-22-8-5-4-6-9-22/h4-13,18,21,29,39-40H,14-17,19H2,1-3H3/t29?,32-/m1/s1.
What are the key properties of 5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide?
5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 641.71 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 70080276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).