2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline

C20H11F3N4S — CID 138718924

IUPAC2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline
SMILESFc1ccccc1SNc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F
InChIInChI=1S/C20H11F3N4S/c21-15-7-8-17(27-28-18-4-2-1-3-16(18)22)19(23)14(15)6-5-12-9-13-11-25-26-20(13)24-10-12/h1-4,7-11,27H,(H,24,25,26)
InChIKeyJZJANQZHVYHBSW-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.89
Rot. Bonds3

About 2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline

2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline (PubChem CID 138718924) has the molecular formula C20H11F3N4S and a molecular weight of 396.40 g/mol. Its IUPAC name is 2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline.

Molecular Properties

Compound Name2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline
PubChem CID138718924
Molecular FormulaC20H11F3N4S
Molecular Weight396.40 g/mol
Exact Mass396.07
IUPAC Name2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline
SMILESFc1ccccc1SNc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F
InChIInChI=1S/C20H11F3N4S/c21-15-7-8-17(27-28-18-4-2-1-3-16(18)22)19(23)14(15)6-5-12-9-13-11-25-26-20(13)24-10-12/h1-4,7-11,27H,(H,24,25,26)
InChIKeyJZJANQZHVYHBSW-UHFFFAOYSA-N
XLogP4.89
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 122179517
3,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide
CID 138675799
2,5-dichloro-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 175745281
N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-2,5-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 175745314
5-[2-[2,6-difluoro-3-[(2-methyl-3-pyridinyl)sulfanylamino]phenyl]ethynyl]-3-methanimidoylpyridin-2-amine
CID 134260634
5-bromo-N-[2,4-difluoro-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]-N-methylpyridine-3-sulfonamide
CID 138675917
N-[(2,6-dimethyl-3-pyridinyl)sulfanyl]-3-fluoro-4-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]pyridin-2-amine
CID 168936479
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-2-methylbenzenesulfonamide
CID 138675817
2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline
CID 164593545
2,5-dichloro-N-[2,4-difluoro-3-[2-[2-(propan-2-ylamino)pyrimidin-5-yl]ethynyl]phenyl]benzenesulfonamide
CID 138675678
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl]-5-chloro-2-(difluoromethoxy)benzenesulfonamide
CID 138675672
5-chloro-N-[2,4-difluoro-3-[2-[2-(1H-pyrazol-5-yl)pyrimidin-5-yl]ethynyl]phenyl]-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 138675792

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline?
The IUPAC name of 2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline (CID 138718924) is 2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline.
What is the SMILES notation for 2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline?
The canonical SMILES for 2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline is Fc1ccccc1SNc1ccc(F)c(C#Cc2cnc3[nH]ncc3c2)c1F.
What is the InChIKey of 2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline?
The InChIKey is JZJANQZHVYHBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4S/c21-15-7-8-17(27-28-18-4-2-1-3-16(18)22)19(23)14(15)6-5-12-9-13-11-25-26-20(13)24-10-12/h1-4,7-11,27H,(H,24,25,26).
What are the key properties of 2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline?
2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline has a molecular weight of 396.40 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(2-fluorophenyl)sulfanyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]aniline is sourced from PubChem (CID 138718924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).