6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide

C27H30FN3O5S — CID 131989363

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(OC3CCC(C)C3)n2)c1
InChIInChI=1S/C27H30FN3O5S/c1-17(2)16-35-22-14-19(13-20(28)15-22)24-10-9-23(27(30-24)36-21-8-7-18(3)12-21)26(32)31-37(33,34)25-6-4-5-11-29-25/h4-6,9-11,13-15,17-18,21H,7-8,12,16H2,1-3H3,(H,31,32)
InChIKeyYSDKAMYINVBQGC-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.00
Rot. Bonds9

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide (PubChem CID 131989363) has the molecular formula C27H30FN3O5S and a molecular weight of 527.62 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
PubChem CID131989363
Molecular FormulaC27H30FN3O5S
Molecular Weight527.62 g/mol
Exact Mass527.19
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(OC3CCC(C)C3)n2)c1
InChIInChI=1S/C27H30FN3O5S/c1-17(2)16-35-22-14-19(13-20(28)15-22)24-10-9-23(27(30-24)36-21-8-7-18(3)12-21)26(32)31-37(33,34)25-6-4-5-11-29-25/h4-6,9-11,13-15,17-18,21H,7-8,12,16H2,1-3H3,(H,31,32)
InChIKeyYSDKAMYINVBQGC-UHFFFAOYSA-N
XLogP5.00
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide (CID 131989363) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(OC3CCC(C)C3)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The InChIKey is YSDKAMYINVBQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5S/c1-17(2)16-35-22-14-19(13-20(28)15-22)24-10-9-23(27(30-24)36-21-8-7-18(3)12-21)26(32)31-37(33,34)25-6-4-5-11-29-25/h4-6,9-11,13-15,17-18,21H,7-8,12,16H2,1-3H3,(H,31,32).
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-methylcyclopentyl)oxy-N-pyridin-2-ylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 131989363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).