5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide

C21H13ClFN5O3S — CID 166889278

IUPAC5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cncc3cccnc23)c1F
InChIInChI=1S/C21H13ClFN5O3S/c1-31-21-17(9-16(22)12-27-21)32(29,30)28-20-18(23)13(6-8-26-20)4-5-15-11-24-10-14-3-2-7-25-19(14)15/h2-3,6-12H,1H3,(H,26,28)
InChIKeyHOEWJTFQYMECIO-UHFFFAOYSA-N
MW469.89 g/mol
LogP3.42
Rot. Bonds4

About 5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 166889278) has the molecular formula C21H13ClFN5O3S and a molecular weight of 469.89 g/mol. Its IUPAC name is 5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
PubChem CID166889278
Molecular FormulaC21H13ClFN5O3S
Molecular Weight469.89 g/mol
Exact Mass469.04
IUPAC Name5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cncc3cccnc23)c1F
InChIInChI=1S/C21H13ClFN5O3S/c1-31-21-17(9-16(22)12-27-21)32(29,30)28-20-18(23)13(6-8-26-20)4-5-15-11-24-10-14-3-2-7-25-19(14)15/h2-3,6-12H,1H3,(H,26,28)
InChIKeyHOEWJTFQYMECIO-UHFFFAOYSA-N
XLogP3.42
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 53.42
H-Bond Donors ≤ 51
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-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide (CID 166889278) is 5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cncc3cccnc23)c1F.
What is the InChIKey of 5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is HOEWJTFQYMECIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN5O3S/c1-31-21-17(9-16(22)12-27-21)32(29,30)28-20-18(23)13(6-8-26-20)4-5-15-11-24-10-14-3-2-7-25-19(14)15/h2-3,6-12H,1H3,(H,26,28).
What are the key properties of 5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 469.89 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-fluoro-4-[2-(1,6-naphthyridin-8-yl)ethynyl]-2-pyridinyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 166889278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).