N-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C20H13ClFN7O3S — CID 166889392

IUPACN-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)c3nccnc23)c1F
InChIInChI=1S/C20H13ClFN7O3S/c1-32-20-14(8-13(21)10-28-20)33(30,31)29-19-15(22)11(4-5-26-19)2-3-12-9-27-18(23)17-16(12)24-6-7-25-17/h4-10H,1H3,(H2,23,27)(H,26,29)
InChIKeyRMZZLLFDDDQKAM-UHFFFAOYSA-N
MW485.89 g/mol
LogP2.40
Rot. Bonds4

About N-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 166889392) has the molecular formula C20H13ClFN7O3S and a molecular weight of 485.89 g/mol. Its IUPAC name is N-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
PubChem CID166889392
Molecular FormulaC20H13ClFN7O3S
Molecular Weight485.89 g/mol
Exact Mass485.05
IUPAC NameN-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)c3nccnc23)c1F
InChIInChI=1S/C20H13ClFN7O3S/c1-32-20-14(8-13(21)10-28-20)33(30,31)29-19-15(22)11(4-5-26-19)2-3-12-9-27-18(23)17-16(12)24-6-7-25-17/h4-10H,1H3,(H2,23,27)(H,26,29)
InChIKeyRMZZLLFDDDQKAM-UHFFFAOYSA-N
XLogP2.40
TPSA145.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.89
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 166889392) is N-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)c3nccnc23)c1F.
What is the InChIKey of N-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The InChIKey is RMZZLLFDDDQKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN7O3S/c1-32-20-14(8-13(21)10-28-20)33(30,31)29-19-15(22)11(4-5-26-19)2-3-12-9-27-18(23)17-16(12)24-6-7-25-17/h4-10H,1H3,(H2,23,27)(H,26,29).
What are the key properties of N-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 485.89 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 166889392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).