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

C23H26ClF3N4O3S — CID 177005799

IUPAC3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
SMILESCO[C@@H]1CCN([C@H]2CC[C@@]23CCN(c2cc(F)c(S(=O)(=O)Nc4cccc(F)n4)c(F)c2Cl)C3)C1
InChIInChI=1S/C23H26ClF3N4O3S/c1-34-14-6-9-30(12-14)17-5-7-23(17)8-10-31(13-23)16-11-15(25)22(21(27)20(16)24)35(32,33)29-19-4-2-3-18(26)28-19/h2-4,11,14,17H,5-10,12-13H2,1H3,(H,28,29)/t14-,17+,23+/m1/s1
InChIKeySSCKYYKQLMVUIL-UYFSRDTQSA-N
MW531.00 g/mol
LogP4.03
Rot. Bonds6

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

3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide (PubChem CID 177005799) has the molecular formula C23H26ClF3N4O3S and a molecular weight of 531.00 g/mol. Its IUPAC name is 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
PubChem CID177005799
Molecular FormulaC23H26ClF3N4O3S
Molecular Weight531.00 g/mol
Exact Mass530.14
IUPAC Name3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide
SMILESCO[C@@H]1CCN([C@H]2CC[C@@]23CCN(c2cc(F)c(S(=O)(=O)Nc4cccc(F)n4)c(F)c2Cl)C3)C1
InChIInChI=1S/C23H26ClF3N4O3S/c1-34-14-6-9-30(12-14)17-5-7-23(17)8-10-31(13-23)16-11-15(25)22(21(27)20(16)24)35(32,33)29-19-4-2-3-18(26)28-19/h2-4,11,14,17H,5-10,12-13H2,1H3,(H,28,29)/t14-,17+,23+/m1/s1
InChIKeySSCKYYKQLMVUIL-UYFSRDTQSA-N
XLogP4.03
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.00
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide (CID 177005799) is 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide is CO[C@@H]1CCN([C@H]2CC[C@@]23CCN(c2cc(F)c(S(=O)(=O)Nc4cccc(F)n4)c(F)c2Cl)C3)C1.
What is the InChIKey of 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
The InChIKey is SSCKYYKQLMVUIL-UYFSRDTQSA-N. The full InChI is InChI=1S/C23H26ClF3N4O3S/c1-34-14-6-9-30(12-14)17-5-7-23(17)8-10-31(13-23)16-11-15(25)22(21(27)20(16)24)35(32,33)29-19-4-2-3-18(26)28-19/h2-4,11,14,17H,5-10,12-13H2,1H3,(H,28,29)/t14-,17+,23+/m1/s1.
What are the key properties of 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide?
3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide has a molecular weight of 531.00 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S,4S)-3-[(3R)-3-methoxypyrrolidin-1-yl]-6-azaspiro[3.4]octan-6-yl]benzenesulfonamide is sourced from PubChem (CID 177005799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).