N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

C28H32FN5O4S — CID 121250932

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3[C@@H]4CCC[C@H]3CC4)n2)c1
InChIInChI=1S/C28H32FN5O4S/c1-17(2)16-38-22-14-18(13-19(29)15-22)24-12-11-23(27(31-24)34-20-5-3-6-21(34)10-9-20)28(35)33-39(36,37)26-8-4-7-25(30)32-26/h4,7-8,11-15,17,20-21H,3,5-6,9-10,16H2,1-2H3,(H2,30,32)(H,33,35)/t20-,21+
InChIKeyDWESVAQZYBWUCH-OYRHEFFESA-N
MW553.66 g/mol
LogP4.54
Rot. Bonds8

About N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 121250932) has the molecular formula C28H32FN5O4S and a molecular weight of 553.66 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
PubChem CID121250932
Molecular FormulaC28H32FN5O4S
Molecular Weight553.66 g/mol
Exact Mass553.22
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3[C@@H]4CCC[C@H]3CC4)n2)c1
InChIInChI=1S/C28H32FN5O4S/c1-17(2)16-38-22-14-18(13-19(29)15-22)24-12-11-23(27(31-24)34-20-5-3-6-21(34)10-9-20)28(35)33-39(36,37)26-8-4-7-25(30)32-26/h4,7-8,11-15,17,20-21H,3,5-6,9-10,16H2,1-2H3,(H2,30,32)(H,33,35)/t20-,21+
InChIKeyDWESVAQZYBWUCH-OYRHEFFESA-N
XLogP4.54
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 121250932) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3[C@@H]4CCC[C@H]3CC4)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is DWESVAQZYBWUCH-OYRHEFFESA-N. The full InChI is InChI=1S/C28H32FN5O4S/c1-17(2)16-38-22-14-18(13-19(29)15-22)24-12-11-23(27(31-24)34-20-5-3-6-21(34)10-9-20)28(35)33-39(36,37)26-8-4-7-25(30)32-26/h4,7-8,11-15,17,20-21H,3,5-6,9-10,16H2,1-2H3,(H2,30,32)(H,33,35)/t20-,21+.
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121250932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).