N-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen

C29H44FN5O4S — CID 158410055

IUPACN-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCCC(C)(N)C3)c(N3CC(C)CC3(C)C)n2)c1.[H][H]
InChIInChI=1S/C29H42FN5O4S.H2/c1-19(2)17-39-23-13-21(12-22(30)14-23)25-9-8-24(26(32-25)35-16-20(3)15-28(35,4)5)27(36)33-40(37,38)34-11-7-10-29(6,31)18-34;/h8-9,12-14,19-20H,7,10-11,15-18,31H2,1-6H3,(H,33,36);1H
InChIKeyGZEREKPWADZZTR-UHFFFAOYSA-N
MW577.77 g/mol
LogP4.58
Rot. Bonds8

About N-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen

N-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen (PubChem CID 158410055) has the molecular formula C29H44FN5O4S and a molecular weight of 577.77 g/mol. Its IUPAC name is N-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen
PubChem CID158410055
Molecular FormulaC29H44FN5O4S
Molecular Weight577.77 g/mol
Exact Mass577.31
IUPAC NameN-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCCC(C)(N)C3)c(N3CC(C)CC3(C)C)n2)c1.[H][H]
InChIInChI=1S/C29H42FN5O4S.H2/c1-19(2)17-39-23-13-21(12-22(30)14-23)25-9-8-24(26(32-25)35-16-20(3)15-28(35,4)5)27(36)33-40(37,38)34-11-7-10-29(6,31)18-34;/h8-9,12-14,19-20H,7,10-11,15-18,31H2,1-6H3,(H,33,36);1H
InChIKeyGZEREKPWADZZTR-UHFFFAOYSA-N
XLogP4.58
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.77
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen?
The IUPAC name of N-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen (CID 158410055) is N-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for N-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen?
The canonical SMILES for N-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CCCC(C)(N)C3)c(N3CC(C)CC3(C)C)n2)c1.[H][H].
What is the InChIKey of N-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen?
The InChIKey is GZEREKPWADZZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN5O4S.H2/c1-19(2)17-39-23-13-21(12-22(30)14-23)25-9-8-24(26(32-25)35-16-20(3)15-28(35,4)5)27(36)33-40(37,38)34-11-7-10-29(6,31)18-34;/h8-9,12-14,19-20H,7,10-11,15-18,31H2,1-6H3,(H,33,36);1H.
What are the key properties of N-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen?
N-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 577.77 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-methylpiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 158410055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).