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

C25H18F5N7OS — CID 71667105

IUPAC3-cyano-N-[2,4-dimethyl-5-(6-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide
SMILESCc1cc(C)c(-n2ccn3nc(-c4cccnn4)cc23)cc1NC(=O)c1cc(C#N)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C25H18F5N7OS/c1-15-8-16(2)23(36-6-7-37-24(36)13-22(35-37)20-4-3-5-32-34-20)12-21(15)33-25(38)18-9-17(14-31)10-19(11-18)39(26,27,28,29)30/h3-13H,1-2H3,(H,33,38)
InChIKeyDXFIEYBYXFCURH-UHFFFAOYSA-N
MW559.52 g/mol
LogP6.98
Rot. Bonds5

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

3-cyano-N-[2,4-dimethyl-5-(6-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide (PubChem CID 71667105) has the molecular formula C25H18F5N7OS and a molecular weight of 559.52 g/mol. Its IUPAC name is 3-cyano-N-[2,4-dimethyl-5-(6-pyridazin-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-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide
PubChem CID71667105
Molecular FormulaC25H18F5N7OS
Molecular Weight559.52 g/mol
Exact Mass559.12
IUPAC Name3-cyano-N-[2,4-dimethyl-5-(6-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide
SMILESCc1cc(C)c(-n2ccn3nc(-c4cccnn4)cc23)cc1NC(=O)c1cc(C#N)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C25H18F5N7OS/c1-15-8-16(2)23(36-6-7-37-24(36)13-22(35-37)20-4-3-5-32-34-20)12-21(15)33-25(38)18-9-17(14-31)10-19(11-18)39(26,27,28,29)30/h3-13H,1-2H3,(H,33,38)
InChIKeyDXFIEYBYXFCURH-UHFFFAOYSA-N
XLogP6.98
TPSA100.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.52
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2,4-dimethyl-5-(6-pyridazin-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-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide (CID 71667105) is 3-cyano-N-[2,4-dimethyl-5-(6-pyridazin-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-pyridazin-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-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide is Cc1cc(C)c(-n2ccn3nc(-c4cccnn4)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-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?
The InChIKey is DXFIEYBYXFCURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5N7OS/c1-15-8-16(2)23(36-6-7-37-24(36)13-22(35-37)20-4-3-5-32-34-20)12-21(15)33-25(38)18-9-17(14-31)10-19(11-18)39(26,27,28,29)30/h3-13H,1-2H3,(H,33,38).
What are the key properties of 3-cyano-N-[2,4-dimethyl-5-(6-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide?
3-cyano-N-[2,4-dimethyl-5-(6-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide has a molecular weight of 559.52 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2,4-dimethyl-5-(6-pyridazin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-(pentafluoro-λ6-sulfanyl)benzamide is sourced from PubChem (CID 71667105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).