3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide

C26H19F5N6OS — CID 71623052

IUPAC3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide
SMILESCc1cc(C)c(-n2ccn3nc(-c4cccnc4)cc23)cc1NC(=O)c1cc(C#N)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C26H19F5N6OS/c1-16-8-17(2)24(36-6-7-37-25(36)13-23(35-37)19-4-3-5-33-15-19)12-22(16)34-26(38)20-9-18(14-32)10-21(11-20)39(27,28,29,30)31/h3-13,15H,1-2H3,(H,34,38)
InChIKeyMPASHPJAIUOWCK-UHFFFAOYSA-N
MW558.54 g/mol
LogP7.59
Rot. Bonds5

About 3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide

3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide (PubChem CID 71623052) has the molecular formula C26H19F5N6OS and a molecular weight of 558.54 g/mol. Its IUPAC name is 3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide.

Molecular Properties

Compound Name3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide
PubChem CID71623052
Molecular FormulaC26H19F5N6OS
Molecular Weight558.54 g/mol
Exact Mass558.13
IUPAC Name3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide
SMILESCc1cc(C)c(-n2ccn3nc(-c4cccnc4)cc23)cc1NC(=O)c1cc(C#N)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C26H19F5N6OS/c1-16-8-17(2)24(36-6-7-37-25(36)13-23(35-37)19-4-3-5-33-15-19)12-22(16)34-26(38)20-9-18(14-32)10-21(11-20)39(27,28,29,30)31/h3-13,15H,1-2H3,(H,34,38)
InChIKeyMPASHPJAIUOWCK-UHFFFAOYSA-N
XLogP7.59
TPSA88.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-(2-(1-methyl-1H-imidazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883539
4-fluoro-N-[3-(4-imidazo[1,2-b]pyridazin-3-ylpyrazol-1-yl)-4-methylphenyl]benzamide
CID 141429627
N-[3-(4-imidazo[1,2-b]pyridazin-3-ylpyrazol-1-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 141429631
N-[3-(4-imidazo[1,2-b]pyridazin-3-ylpyrazol-1-yl)-4-methylphenyl]-4-(trifluoromethyl)benzamide
CID 141429634
4-ethyl-N-[3-(4-imidazo[1,2-b]pyridazin-3-ylpyrazol-1-yl)-4-methylphenyl]benzamide
CID 141429638
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 147900757
N-{2,4-Dimethyl-5-[6-(pyridin-3-yl)-1H-imidazo[1,2-b]pyrazol-1-yl]phenyl}-3-(2-hydroxypropan-2-yl)-5-(pentafluoro-lambda6-sulphanyl)benzamide
CID 71666961
3-cyano-N-[2,4-dimethyl-5-(6-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-lambda6-sulfanyl)benzamide
CID 71667105
N-[2,4-dimethyl-5-(6-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(pentafluoro-lambda6-sulfanyl)benzamide
CID 71667107
3-(4-cyanopiperidin-1-yl)-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-lambda6-sulfanyl)benzamide
CID 71667402
N-{2,4-Dimethyl-5-[6-(pyridin-3-yl)-1H-imidazo[1,2-b]pyrazol-1-yl]phenyl}-3-[(2-methoxy-ethoxy)methyl]-5-(pentafluoro-lambda6-sulphanyl)benzamide
CID 71667404
N-{4-Methyl-3-[6-(pyridin-3-yl)-1H-imidazo[1,2-b]pyrazol-1-yl]phenyl}-3-(pentafluoro-lambda6-sulphanyl)-5-(piperazin-1-yl)benzamide
CID 86690978

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?
The IUPAC name of 3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide (CID 71623052) is 3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide.
What is the SMILES notation for 3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?
The canonical SMILES for 3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide is Cc1cc(C)c(-n2ccn3nc(-c4cccnc4)cc23)cc1NC(=O)c1cc(C#N)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?
The InChIKey is MPASHPJAIUOWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N6OS/c1-16-8-17(2)24(36-6-7-37-25(36)13-23(35-37)19-4-3-5-33-15-19)12-22(16)34-26(38)20-9-18(14-32)10-21(11-20)39(27,28,29,30)31/h3-13,15H,1-2H3,(H,34,38).
What are the key properties of 3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?
3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide has a molecular weight of 558.54 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide is sourced from PubChem (CID 71623052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).