3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C26H17FN4O2S — CID 162411029

IUPAC3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(C#Cc4ccc(F)cc4)n3)c3cccnc32)cc1
InChIInChI=1S/C26H17FN4O2S/c1-18-4-11-21(12-5-18)34(32,33)31-17-23(22-3-2-15-29-26(22)31)24-14-16-28-25(30-24)13-8-19-6-9-20(27)10-7-19/h2-7,9-12,14-17H,1H3
InChIKeyWMXKQXQMWNNQTL-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.58
Rot. Bonds3

About 3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 162411029) has the molecular formula C26H17FN4O2S and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID162411029
Molecular FormulaC26H17FN4O2S
Molecular Weight468.51 g/mol
Exact Mass468.11
IUPAC Name3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(C#Cc4ccc(F)cc4)n3)c3cccnc32)cc1
InChIInChI=1S/C26H17FN4O2S/c1-18-4-11-21(12-5-18)34(32,33)31-17-23(22-3-2-15-29-26(22)31)24-14-16-28-25(30-24)13-8-19-6-9-20(27)10-7-19/h2-7,9-12,14-17H,1H3
InChIKeyWMXKQXQMWNNQTL-UHFFFAOYSA-N
XLogP4.58
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469115
4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}benzenesulfonamide
CID 44444869
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
CID 162653425
N-(2-aminoethyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24983829
Cyclohexyl-[4-(1-methanesulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-amine
CID 44415979
N-(5-(3-(Pyridin-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936962
N-(5-(3-(Pyridin-4-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52937061
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)benzenesulfonamide
CID 57343766
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]benzenesulfonamide
CID 60154828
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-methylbenzenesulfonamide
CID 60154829

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 162411029) is 3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(C#Cc4ccc(F)cc4)n3)c3cccnc32)cc1.
What is the InChIKey of 3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is WMXKQXQMWNNQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN4O2S/c1-18-4-11-21(12-5-18)34(32,33)31-17-23(22-3-2-15-29-26(22)31)24-14-16-28-25(30-24)13-8-19-6-9-20(27)10-7-19/h2-7,9-12,14-17H,1H3.
What are the key properties of 3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 468.51 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-fluorophenyl)ethynyl]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162411029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).