N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C21H14ClFN6O3S — CID 166889276

IUPACN-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)c3ncccc23)c1F
InChIInChI=1S/C21H14ClFN6O3S/c1-32-21-16(9-14(22)11-28-21)33(30,31)29-20-17(23)12(6-8-26-20)4-5-13-10-27-19(24)18-15(13)3-2-7-25-18/h2-3,6-11H,1H3,(H2,24,27)(H,26,29)
InChIKeyNMTUPSWMTDDUJO-UHFFFAOYSA-N
MW484.90 g/mol
LogP3.00
Rot. Bonds4

About N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 166889276) has the molecular formula C21H14ClFN6O3S and a molecular weight of 484.90 g/mol. Its IUPAC name is N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
PubChem CID166889276
Molecular FormulaC21H14ClFN6O3S
Molecular Weight484.90 g/mol
Exact Mass484.05
IUPAC NameN-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)c3ncccc23)c1F
InChIInChI=1S/C21H14ClFN6O3S/c1-32-21-16(9-14(22)11-28-21)33(30,31)29-20-17(23)12(6-8-26-20)4-5-13-10-27-19(24)18-15(13)3-2-7-25-18/h2-3,6-11H,1H3,(H2,24,27)(H,26,29)
InChIKeyNMTUPSWMTDDUJO-UHFFFAOYSA-N
XLogP3.00
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.90
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 166889276) is N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)c3ncccc23)c1F.
What is the InChIKey of N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The InChIKey is NMTUPSWMTDDUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN6O3S/c1-32-21-16(9-14(22)11-28-21)33(30,31)29-20-17(23)12(6-8-26-20)4-5-13-10-27-19(24)18-15(13)3-2-7-25-18/h2-3,6-11H,1H3,(H2,24,27)(H,26,29).
What are the key properties of N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 484.90 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 166889276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).