N-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide

C25H18F2N8O2S — CID 135230226

IUPACN-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide
SMILESC#Cc1ccc2nc(SCc3cccc(NC(=O)C(F)(F)Oc4ccccc4)n3)n(-c3nnnn3C)c2c1
InChIInChI=1S/C25H18F2N8O2S/c1-3-16-12-13-19-20(14-16)35(23-31-32-33-34(23)2)24(29-19)38-15-17-8-7-11-21(28-17)30-22(36)25(26,27)37-18-9-5-4-6-10-18/h1,4-14H,15H2,2H3,(H,28,30,36)
InChIKeySZSUXHZZZFVTGI-UHFFFAOYSA-N
MW532.54 g/mol
LogP3.83
Rot. Bonds8

About N-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide

N-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide (PubChem CID 135230226) has the molecular formula C25H18F2N8O2S and a molecular weight of 532.54 g/mol. Its IUPAC name is N-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide
PubChem CID135230226
Molecular FormulaC25H18F2N8O2S
Molecular Weight532.54 g/mol
Exact Mass532.12
IUPAC NameN-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide
SMILESC#Cc1ccc2nc(SCc3cccc(NC(=O)C(F)(F)Oc4ccccc4)n3)n(-c3nnnn3C)c2c1
InChIInChI=1S/C25H18F2N8O2S/c1-3-16-12-13-19-20(14-16)35(23-31-32-33-34(23)2)24(29-19)38-15-17-8-7-11-21(28-17)30-22(36)25(26,27)37-18-9-5-4-6-10-18/h1,4-14H,15H2,2H3,(H,28,30,36)
InChIKeySZSUXHZZZFVTGI-UHFFFAOYSA-N
XLogP3.83
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide?
The IUPAC name of N-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide (CID 135230226) is N-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide.
What is the SMILES notation for N-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide?
The canonical SMILES for N-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide is C#Cc1ccc2nc(SCc3cccc(NC(=O)C(F)(F)Oc4ccccc4)n3)n(-c3nnnn3C)c2c1.
What is the InChIKey of N-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide?
The InChIKey is SZSUXHZZZFVTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N8O2S/c1-3-16-12-13-19-20(14-16)35(23-31-32-33-34(23)2)24(29-19)38-15-17-8-7-11-21(28-17)30-22(36)25(26,27)37-18-9-5-4-6-10-18/h1,4-14H,15H2,2H3,(H,28,30,36).
What are the key properties of N-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide?
N-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide has a molecular weight of 532.54 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-ethynyl-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide is sourced from PubChem (CID 135230226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).