2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide

C21H13F4N3OS — CID 87678026

IUPAC2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide
SMILESCSc1ccccc1-c1ccc2c(NC(=O)c3cc(F)c(F)c(F)c3F)n[nH]c2c1
InChIInChI=1S/C21H13F4N3OS/c1-30-16-5-3-2-4-11(16)10-6-7-12-15(8-10)27-28-20(12)26-21(29)13-9-14(22)18(24)19(25)17(13)23/h2-9H,1H3,(H2,26,27,28,29)
InChIKeyIXUDPKVAFYYIET-UHFFFAOYSA-N
MW431.41 g/mol
LogP5.76
Rot. Bonds4

About 2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide

2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide (PubChem CID 87678026) has the molecular formula C21H13F4N3OS and a molecular weight of 431.41 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide
PubChem CID87678026
Molecular FormulaC21H13F4N3OS
Molecular Weight431.41 g/mol
Exact Mass431.07
IUPAC Name2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide
SMILESCSc1ccccc1-c1ccc2c(NC(=O)c3cc(F)c(F)c(F)c3F)n[nH]c2c1
InChIInChI=1S/C21H13F4N3OS/c1-30-16-5-3-2-4-11(16)10-6-7-12-15(8-10)27-28-20(12)26-21(29)13-9-14(22)18(24)19(25)17(13)23/h2-9H,1H3,(H2,26,27,28,29)
InChIKeyIXUDPKVAFYYIET-UHFFFAOYSA-N
XLogP5.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide
CID 69063393
2,3,4,5-tetrafluoro-N-[6-(4-methylphenyl)-1H-indazol-3-yl]benzamide
CID 87678347
3,5-dichloro-N-[6-(2-methylphenyl)-1H-indazol-3-yl]benzamide
CID 69060060
2,4-difluoro-N-[6-(4-propan-2-ylphenyl)-1H-indazol-3-yl]benzamide
CID 69062836
2,6-difluoro-N-[6-(3-methylphenyl)-1H-indazol-3-yl]benzamide
CID 69063668
N-[6-(2,4-dimethoxyphenyl)-1H-indazol-3-yl]-2,4-difluorobenzamide
CID 69060405
2,4-difluoro-N-[6-(3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 69065723
2,3,6-trifluoro-N-[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 69069464
N-[6-(3-acetylphenyl)-1H-indazol-3-yl]-2,6-difluorobenzamide
CID 69061980
N-[6-(3-acetylphenyl)-1H-indazol-3-yl]-3-fluorobenzamide
CID 69067364
N-[6-(3-chloro-4-fluorophenyl)-1H-indazol-3-yl]-2,4-difluorobenzamide
CID 69064019
N-[6-(3,4-dimethylphenyl)-1H-indazol-3-yl]-2-methoxybenzamide
CID 69060718

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide?
The IUPAC name of 2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide (CID 87678026) is 2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide.
What is the SMILES notation for 2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide?
The canonical SMILES for 2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide is CSc1ccccc1-c1ccc2c(NC(=O)c3cc(F)c(F)c(F)c3F)n[nH]c2c1.
What is the InChIKey of 2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide?
The InChIKey is IXUDPKVAFYYIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3OS/c1-30-16-5-3-2-4-11(16)10-6-7-12-15(8-10)27-28-20(12)26-21(29)13-9-14(22)18(24)19(25)17(13)23/h2-9H,1H3,(H2,26,27,28,29).
What are the key properties of 2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide?
2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide has a molecular weight of 431.41 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-N-[6-(2-methylsulfanylphenyl)-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 87678026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).