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

C26H20F3N5OS — CID 71667257

IUPACN-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide
SMILESCc1cc(C)c(-n2ccn3nc(-c4cccnc4)cc23)cc1NC(=O)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C26H20F3N5OS/c1-16-11-17(2)23(33-9-10-34-24(33)14-22(32-34)19-6-4-8-30-15-19)13-21(16)31-25(35)18-5-3-7-20(12-18)36-26(27,28)29/h3-15H,1-2H3,(H,31,35)
InChIKeyVSDDMVNRKHKDHE-UHFFFAOYSA-N
MW507.54 g/mol
LogP6.67
Rot. Bonds5

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

N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide (PubChem CID 71667257) has the molecular formula C26H20F3N5OS and a molecular weight of 507.54 g/mol. Its IUPAC name is N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide
PubChem CID71667257
Molecular FormulaC26H20F3N5OS
Molecular Weight507.54 g/mol
Exact Mass507.13
IUPAC NameN-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide
SMILESCc1cc(C)c(-n2ccn3nc(-c4cccnc4)cc23)cc1NC(=O)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C26H20F3N5OS/c1-16-11-17(2)23(33-9-10-34-24(33)14-22(32-34)19-6-4-8-30-15-19)13-21(16)31-25(35)18-5-3-7-20(12-18)36-26(27,28)29/h3-15H,1-2H3,(H,31,35)
InChIKeyVSDDMVNRKHKDHE-UHFFFAOYSA-N
XLogP6.67
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide (CID 71667257) is N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide is Cc1cc(C)c(-n2ccn3nc(-c4cccnc4)cc23)cc1NC(=O)c1cccc(SC(F)(F)F)c1.
What is the InChIKey of N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide?
The InChIKey is VSDDMVNRKHKDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5OS/c1-16-11-17(2)23(33-9-10-34-24(33)14-22(32-34)19-6-4-8-30-15-19)13-21(16)31-25(35)18-5-3-7-20(12-18)36-26(27,28)29/h3-15H,1-2H3,(H,31,35).
What are the key properties of N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide?
N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide has a molecular weight of 507.54 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dimethyl-5-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-3-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 71667257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).