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

C21H14ClFN6O2S — CID 170078758

IUPACN-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methylpyridine-3-sulfonamide
SMILESCc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)c3ncccc23)c1F
InChIInChI=1S/C21H14ClFN6O2S/c1-12-17(9-15(22)11-27-12)32(30,31)29-21-18(23)13(6-8-26-21)4-5-14-10-28-20(24)19-16(14)3-2-7-25-19/h2-3,6-11H,1H3,(H2,24,28)(H,26,29)
InChIKeyWBBFRLNIUWXMFW-UHFFFAOYSA-N
MW468.90 g/mol
LogP3.30
Rot. Bonds3

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

N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methylpyridine-3-sulfonamide (PubChem CID 170078758) has the molecular formula C21H14ClFN6O2S and a molecular weight of 468.90 g/mol. Its IUPAC name is N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methylpyridine-3-sulfonamide
PubChem CID170078758
Molecular FormulaC21H14ClFN6O2S
Molecular Weight468.90 g/mol
Exact Mass468.06
IUPAC NameN-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methylpyridine-3-sulfonamide
SMILESCc1ncc(Cl)cc1S(=O)(=O)Nc1nccc(C#Cc2cnc(N)c3ncccc23)c1F
InChIInChI=1S/C21H14ClFN6O2S/c1-12-17(9-15(22)11-27-12)32(30,31)29-21-18(23)13(6-8-26-21)4-5-14-10-28-20(24)19-16(14)3-2-7-25-19/h2-3,6-11H,1H3,(H2,24,28)(H,26,29)
InChIKeyWBBFRLNIUWXMFW-UHFFFAOYSA-N
XLogP3.30
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.30
H-Bond Donors ≤ 52
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 N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methylpyridine-3-sulfonamide?
The IUPAC name of N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methylpyridine-3-sulfonamide (CID 170078758) is N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methylpyridine-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-methylpyridine-3-sulfonamide?
The canonical SMILES for N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methylpyridine-3-sulfonamide is Cc1ncc(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-methylpyridine-3-sulfonamide?
The InChIKey is WBBFRLNIUWXMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN6O2S/c1-12-17(9-15(22)11-27-12)32(30,31)29-21-18(23)13(6-8-26-21)4-5-14-10-28-20(24)19-16(14)3-2-7-25-19/h2-3,6-11H,1H3,(H2,24,28)(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-methylpyridine-3-sulfonamide?
N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methylpyridine-3-sulfonamide has a molecular weight of 468.90 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylpyridine-3-sulfonamide is sourced from PubChem (CID 170078758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).