2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide

C28H33FN4O4S — CID 121251165

IUPAC2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(N3CCC(C)(C)CC3)n2)c1
InChIInChI=1S/C28H33FN4O4S/c1-19(2)18-37-22-16-20(15-21(29)17-22)24-9-8-23(26(31-24)33-13-10-28(3,4)11-14-33)27(34)32-38(35,36)25-7-5-6-12-30-25/h5-9,12,15-17,19H,10-11,13-14,18H2,1-4H3,(H,32,34)
InChIKeyBZNFZFDNMUNHSW-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.06
Rot. Bonds8

About 2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide

2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide (PubChem CID 121251165) has the molecular formula C28H33FN4O4S and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
PubChem CID121251165
Molecular FormulaC28H33FN4O4S
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC Name2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(N3CCC(C)(C)CC3)n2)c1
InChIInChI=1S/C28H33FN4O4S/c1-19(2)18-37-22-16-20(15-21(29)17-22)24-9-8-23(26(31-24)33-13-10-28(3,4)11-14-33)27(34)32-38(35,36)25-7-5-6-12-30-25/h5-9,12,15-17,19H,10-11,13-14,18H2,1-4H3,(H,32,34)
InChIKeyBZNFZFDNMUNHSW-UHFFFAOYSA-N
XLogP5.06
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The IUPAC name of 2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide (CID 121251165) is 2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(N3CCC(C)(C)CC3)n2)c1.
What is the InChIKey of 2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The InChIKey is BZNFZFDNMUNHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4S/c1-19(2)18-37-22-16-20(15-21(29)17-22)24-9-8-23(26(31-24)33-13-10-28(3,4)11-14-33)27(34)32-38(35,36)25-7-5-6-12-30-25/h5-9,12,15-17,19H,10-11,13-14,18H2,1-4H3,(H,32,34).
What are the key properties of 2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpiperidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-pyridin-2-ylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 121251165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).