4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide

About 4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide

4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide (PubChem CID 177006496) has the molecular formula C22H25F3N4O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name	4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
PubChem CID	177006496
Molecular Formula	C22H25F3N4O2S
Molecular Weight	466.53 g/mol
Exact Mass	466.17
IUPAC Name	4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
SMILES	Cc1c(N2CC[C@@]3(CC[C@H]3N3CCC3)C2)cc(F)c(S(=O)(=O)Nc2cccc(F)n2)c1F
InChI	InChI=1S/C22H25F3N4O2S/c1-14-16(29-11-8-22(13-29)7-6-17(22)28-9-3-10-28)12-15(23)21(20(14)25)32(30,31)27-19-5-2-4-18(24)26-19/h2,4-5,12,17H,3,6-11,13H2,1H3,(H,26,27)/t17-,22+/m1/s1
InChIKey	YVKRDYQRBYOOPC-VGSWGCGISA-N
XLogP	3.67
TPSA	65.54 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide?

The IUPAC name of 4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide (CID 177006496) is 4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide.

What is the SMILES notation for 4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide?

The canonical SMILES for 4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide is Cc1c(N2CC[C@@]3(CC[C@H]3N3CCC3)C2)cc(F)c(S(=O)(=O)Nc2cccc(F)n2)c1F.

What is the InChIKey of 4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide?

The InChIKey is YVKRDYQRBYOOPC-VGSWGCGISA-N. The full InChI is InChI=1S/C22H25F3N4O2S/c1-14-16(29-11-8-22(13-29)7-6-17(22)28-9-3-10-28)12-15(23)21(20(14)25)32(30,31)27-19-5-2-4-18(24)26-19/h2,4-5,12,17H,3,6-11,13H2,1H3,(H,26,27)/t17-,22+/m1/s1.

What are the key properties of 4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide?

4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide has a molecular weight of 466.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,4S)-3-(azetidin-1-yl)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 177006496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).