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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Related Compounds

N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 3397613
1-(4-(5-Amino-2-(pyridin-2-yl)thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl)-2-(4-chlorophenoxy)ethanone
CID 50942248
N-(4-Ethoxy-phenyl)-2-[3-(2-methoxy-ethyl)-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl]-acetamide
CID 644417
N-(2-Ethoxy-phenyl)-2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetamide
CID 650019
N-(3,5-Dichloropyridin-2-yl)-2-((1-(4-methoxyphenyl)-1H-benzo[d]imidazol-2-yl)thio)propanamide
CID 4568308
N-(2-fluorophenyl)-2-[3-(2-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
CID 43812832
N-(2-methoxyphenyl)-2-[3-(2-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetamide
CID 44521966
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylpropanamide
CID 70691726
2-(4-chlorophenoxy)-N-(1-methyl-2-{2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-1H-benzimidazol-5-yl)acetamide
CID 4907031
N-(3,5-dichloro-2-pyridinyl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 3501669
N-(1-methyl-2-{2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-1H-benzimidazol-5-yl)-2-phenoxyacetamide
CID 4905679
2-(4-methoxyphenoxy)-N-(1-methyl-2-{2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-1H-benzimidazol-5-yl)acetamide
CID 4907110

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).