4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C23H24ClF3N4O2S — CID 177005965

IUPAC4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1c(F)cc(N2CC[C@@]3(CC[C@H]3N3CC4CC3C4)C2)c(Cl)c1F
InChIInChI=1S/C23H24ClF3N4O2S/c24-20-16(30-7-6-23(12-30)5-4-17(23)31-11-13-8-14(31)9-13)10-15(25)22(21(20)27)34(32,33)29-19-3-1-2-18(26)28-19/h1-3,10,13-14,17H,4-9,11-12H2,(H,28,29)/t13?,14?,17-,23+/m1/s1
InChIKeyQCJDGIUICSOBFK-UZRZOHQUSA-N
MW512.99 g/mol
LogP4.41
Rot. Bonds5

About 4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 177005965) has the molecular formula C23H24ClF3N4O2S and a molecular weight of 512.99 g/mol. Its IUPAC name is 4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID177005965
Molecular FormulaC23H24ClF3N4O2S
Molecular Weight512.99 g/mol
Exact Mass512.13
IUPAC Name4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1c(F)cc(N2CC[C@@]3(CC[C@H]3N3CC4CC3C4)C2)c(Cl)c1F
InChIInChI=1S/C23H24ClF3N4O2S/c24-20-16(30-7-6-23(12-30)5-4-17(23)31-11-13-8-14(31)9-13)10-15(25)22(21(20)27)34(32,33)29-19-3-1-2-18(26)28-19/h1-3,10,13-14,17H,4-9,11-12H2,(H,28,29)/t13?,14?,17-,23+/m1/s1
InChIKeyQCJDGIUICSOBFK-UZRZOHQUSA-N
XLogP4.41
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.99
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 177005965) is 4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1c(F)cc(N2CC[C@@]3(CC[C@H]3N3CC4CC3C4)C2)c(Cl)c1F.
What is the InChIKey of 4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is QCJDGIUICSOBFK-UZRZOHQUSA-N. The full InChI is InChI=1S/C23H24ClF3N4O2S/c24-20-16(30-7-6-23(12-30)5-4-17(23)31-11-13-8-14(31)9-13)10-15(25)22(21(20)27)34(32,33)29-19-3-1-2-18(26)28-19/h1-3,10,13-14,17H,4-9,11-12H2,(H,28,29)/t13?,14?,17-,23+/m1/s1.
What are the key properties of 4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
4-[(3R,4S)-3-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 512.99 g/mol, XLogP of 4.41, 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-(2-azabicyclo[2.1.1]hexan-2-yl)-6-azaspiro[3.4]octan-6-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 177005965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).