N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide

C25H17ClF2N6O2S — CID 135230201

IUPACN-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide
SMILESO=C(Nc1cccc(CSc2nc3ccccc3n2-c2ncncc2Cl)n1)C(F)(F)Oc1ccccc1
InChIInChI=1S/C25H17ClF2N6O2S/c26-18-13-29-15-30-22(18)34-20-11-5-4-10-19(20)32-24(34)37-14-16-7-6-12-21(31-16)33-23(35)25(27,28)36-17-8-2-1-3-9-17/h1-13,15H,14H2,(H,31,33,35)
InChIKeyXTVGPKZIQFAEJX-UHFFFAOYSA-N
MW538.97 g/mol
LogP5.77
Rot. Bonds8

About N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide

N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide (PubChem CID 135230201) has the molecular formula C25H17ClF2N6O2S and a molecular weight of 538.97 g/mol. Its IUPAC name is N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide
PubChem CID135230201
Molecular FormulaC25H17ClF2N6O2S
Molecular Weight538.97 g/mol
Exact Mass538.08
IUPAC NameN-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide
SMILESO=C(Nc1cccc(CSc2nc3ccccc3n2-c2ncncc2Cl)n1)C(F)(F)Oc1ccccc1
InChIInChI=1S/C25H17ClF2N6O2S/c26-18-13-29-15-30-22(18)34-20-11-5-4-10-19(20)32-24(34)37-14-16-7-6-12-21(31-16)33-23(35)25(27,28)36-17-8-2-1-3-9-17/h1-13,15H,14H2,(H,31,33,35)
InChIKeyXTVGPKZIQFAEJX-UHFFFAOYSA-N
XLogP5.77
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.97
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide?
The IUPAC name of N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide (CID 135230201) is N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide.
What is the SMILES notation for N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide?
The canonical SMILES for N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide is O=C(Nc1cccc(CSc2nc3ccccc3n2-c2ncncc2Cl)n1)C(F)(F)Oc1ccccc1.
What is the InChIKey of N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide?
The InChIKey is XTVGPKZIQFAEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N6O2S/c26-18-13-29-15-30-22(18)34-20-11-5-4-10-19(20)32-24(34)37-14-16-7-6-12-21(31-16)33-23(35)25(27,28)36-17-8-2-1-3-9-17/h1-13,15H,14H2,(H,31,33,35).
What are the key properties of N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide?
N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide has a molecular weight of 538.97 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2,2-difluoro-2-phenoxyacetamide is sourced from PubChem (CID 135230201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).