5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide

C19H18ClFN6O4S — CID 168678339

IUPAC5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#CC2CNC3NC(=O)NC3C2)c1F
InChIInChI=1S/C19H18ClFN6O4S/c1-31-18-14(7-12(20)9-24-18)32(29,30)27-17-15(21)11(4-5-22-17)3-2-10-6-13-16(23-8-10)26-19(28)25-13/h4-5,7,9-10,13,16,23H,6,8H2,1H3,(H,22,27)(H2,25,26,28)
InChIKeyTUIWLOIAFBYRKI-UHFFFAOYSA-N
MW480.91 g/mol
LogP1.05
Rot. Bonds4

About 5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 168678339) has the molecular formula C19H18ClFN6O4S and a molecular weight of 480.91 g/mol. Its IUPAC name is 5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
PubChem CID168678339
Molecular FormulaC19H18ClFN6O4S
Molecular Weight480.91 g/mol
Exact Mass480.08
IUPAC Name5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#CC2CNC3NC(=O)NC3C2)c1F
InChIInChI=1S/C19H18ClFN6O4S/c1-31-18-14(7-12(20)9-24-18)32(29,30)27-17-15(21)11(4-5-22-17)3-2-10-6-13-16(23-8-10)26-19(28)25-13/h4-5,7,9-10,13,16,23H,6,8H2,1H3,(H,22,27)(H2,25,26,28)
InChIKeyTUIWLOIAFBYRKI-UHFFFAOYSA-N
XLogP1.05
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (CID 168678339) is 5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#CC2CNC3NC(=O)NC3C2)c1F.
What is the InChIKey of 5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is TUIWLOIAFBYRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O4S/c1-31-18-14(7-12(20)9-24-18)32(29,30)27-17-15(21)11(4-5-22-17)3-2-10-6-13-16(23-8-10)26-19(28)25-13/h4-5,7,9-10,13,16,23H,6,8H2,1H3,(H,22,27)(H2,25,26,28).
What are the key properties of 5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 480.91 g/mol, XLogP of 1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-fluoro-4-[2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroimidazo[4,5-b]pyridin-6-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 168678339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).