N-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

C28H32FN5O4S — CID 121250944

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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(N3CC4C(C3)C4(C)C)n2)c1
InChIInChI=1S/C28H32FN5O4S/c1-16(2)15-38-19-11-17(10-18(29)12-19)23-9-8-20(26(31-23)34-13-21-22(14-34)28(21,3)4)27(35)33-39(36,37)25-7-5-6-24(30)32-25/h5-12,16,21-22H,13-15H2,1-4H3,(H2,30,32)(H,33,35)
InChIKeyAZRREQOJSFTKSP-UHFFFAOYSA-N
MW553.66 g/mol
LogP4.11
Rot. Bonds8

About N-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 121250944) 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-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
PubChem CID121250944
Molecular FormulaC28H32FN5O4S
Molecular Weight553.66 g/mol
Exact Mass553.22
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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(N3CC4C(C3)C4(C)C)n2)c1
InChIInChI=1S/C28H32FN5O4S/c1-16(2)15-38-19-11-17(10-18(29)12-19)23-9-8-20(26(31-23)34-13-21-22(14-34)28(21,3)4)27(35)33-39(36,37)25-7-5-6-24(30)32-25/h5-12,16,21-22H,13-15H2,1-4H3,(H2,30,32)(H,33,35)
InChIKeyAZRREQOJSFTKSP-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
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-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 121250944) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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(N3CC4C(C3)C4(C)C)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is AZRREQOJSFTKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4S/c1-16(2)15-38-19-11-17(10-18(29)12-19)23-9-8-20(26(31-23)34-13-21-22(14-34)28(21,3)4)27(35)33-39(36,37)25-7-5-6-24(30)32-25/h5-12,16,21-22H,13-15H2,1-4H3,(H2,30,32)(H,33,35).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 4.11, 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-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121250944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).