N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen

About N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen

N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen (PubChem CID 167654169) has the molecular formula C28H37FN4O4S and a molecular weight of 544.69 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name	N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen
PubChem CID	167654169
Molecular Formula	C28H37FN4O4S
Molecular Weight	544.69 g/mol
Exact Mass	544.25
IUPAC Name	N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen
SMILES	CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)c3)c(N3[C@H](C)CC[C@@H]3C)n2)c1.[H][H].[H][H]
InChI	InChI=1S/C28H33FN4O4S.2H2/c1-17(2)16-37-23-13-20(12-21(29)14-23)26-11-10-25(27(31-26)33-18(3)8-9-19(33)4)28(34)32-38(35,36)24-7-5-6-22(30)15-24;;/h5-7,10-15,17-19H,8-9,16,30H2,1-4H3,(H,32,34);2*1H/t18-,19+;;
InChIKey	QZXAELSOAHLBFG-LFOVFOEYSA-N
XLogP	5.49
TPSA	114.62 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen?

The IUPAC name of N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen (CID 167654169) is N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen.

What is the SMILES notation for N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen?

The canonical SMILES for N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)c3)c(N3[C@H](C)CC[C@@H]3C)n2)c1.[H][H].[H][H].

What is the InChIKey of N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen?

The InChIKey is QZXAELSOAHLBFG-LFOVFOEYSA-N. The full InChI is InChI=1S/C28H33FN4O4S.2H2/c1-17(2)16-37-23-13-20(12-21(29)14-23)26-11-10-25(27(31-26)33-18(3)8-9-19(33)4)28(34)32-38(35,36)24-7-5-6-22(30)15-24;;/h5-7,10-15,17-19H,8-9,16,30H2,1-4H3,(H,32,34);2*1H/t18-,19+;;.

What are the key properties of N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen?

N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 544.69 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminophenyl)sulfonyl-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 167654169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).