N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

C27H30FN5O4S — CID 121250430

About N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 121250430) has the molecular formula C27H30FN5O4S and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
• PubChem CID: 121250430
• Molecular Formula: C27H30FN5O4S
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.20
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCCC4CC43)n2)c1
• InChI: InChI=1S/C27H30FN5O4S/c1-16(2)15-37-20-12-18(11-19(28)14-20)22-9-8-21(26(30-22)33-10-4-5-17-13-23(17)33)27(34)32-38(35,36)25-7-3-6-24(29)31-25/h3,6-9,11-12,14,16-17,23H,4-5,10,13,15H2,1-2H3,(H2,29,31)(H,32,34)
• InChIKey: XUBWGWZUJOEJFV-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 121250430) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-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(N3CCCC4CC43)n2)c1.

What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?

The InChIKey is XUBWGWZUJOEJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4S/c1-16(2)15-37-20-12-18(11-19(28)14-20)22-9-8-21(26(30-22)33-10-4-5-17-13-23(17)33)27(34)32-38(35,36)25-7-3-6-24(29)31-25/h3,6-9,11-12,14,16-17,23H,4-5,10,13,15H2,1-2H3,(H2,29,31)(H,32,34).

What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?

N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 4.01, 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-(2-azabicyclo[4.1.0]heptan-2-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121250430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).