2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide

C22H19F2N5OS — CID 158076919

IUPAC2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide
SMILESCc1cccnc1-n1c(SCc2cccc(NC(=O)C(C)(F)F)n2)nc2ccccc21
InChIInChI=1S/C22H19F2N5OS/c1-14-7-6-12-25-19(14)29-17-10-4-3-9-16(17)27-21(29)31-13-15-8-5-11-18(26-15)28-20(30)22(2,23)24/h3-12H,13H2,1-2H3,(H,26,28,30)
InChIKeySHTSUBLKLAYWFT-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.01
Rot. Bonds6

About 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide

2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide (PubChem CID 158076919) has the molecular formula C22H19F2N5OS and a molecular weight of 439.49 g/mol. Its IUPAC name is 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide
PubChem CID158076919
Molecular FormulaC22H19F2N5OS
Molecular Weight439.49 g/mol
Exact Mass439.13
IUPAC Name2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide
SMILESCc1cccnc1-n1c(SCc2cccc(NC(=O)C(C)(F)F)n2)nc2ccccc21
InChIInChI=1S/C22H19F2N5OS/c1-14-7-6-12-25-19(14)29-17-10-4-3-9-16(17)27-21(29)31-13-15-8-5-11-18(26-15)28-20(30)22(2,23)24/h3-12H,13H2,1-2H3,(H,26,28,30)
InChIKeySHTSUBLKLAYWFT-UHFFFAOYSA-N
XLogP5.01
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoro-N-[6-[[1-(1-methylimidazol-2-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
CID 135230268
N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide
CID 157153920
ethyl N-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]carbamate
CID 135230223
2-[3-(3-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17401880
N-(3-methyl-2-pyridinyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 39951951
2,2-dimethyl-3-(1-phenylbenzimidazol-2-yl)-N-pyridin-2-ylpropanamide
CID 138976307
N-(2,3-dimethylphenyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 7855874
6-(1,1-difluoroethyl)-N-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]pyridine-2-carboxamide
CID 167807665
N-(2-hydroxyphenyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 155969389
1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 7224412
2,2-difluoro-N-[6-[[6-fluoro-1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-phenoxyacetamide;2,2-difluoro-2-phenoxy-N-[6-[(1-pyridin-2-ylbenzimidazol-2-yl)oxymethyl]-2-pyridinyl]acetamide;molecular hydrogen
CID 145383707
2-[4-[[1-(difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 46660216

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide?
The IUPAC name of 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide (CID 158076919) is 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide is Cc1cccnc1-n1c(SCc2cccc(NC(=O)C(C)(F)F)n2)nc2ccccc21.
What is the InChIKey of 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide?
The InChIKey is SHTSUBLKLAYWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5OS/c1-14-7-6-12-25-19(14)29-17-10-4-3-9-16(17)27-21(29)31-13-15-8-5-11-18(26-15)28-20(30)22(2,23)24/h3-12H,13H2,1-2H3,(H,26,28,30).
What are the key properties of 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide?
2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide has a molecular weight of 439.49 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[6-[[1-(3-methyl-2-pyridinyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 158076919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).